Molecule record

(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C₁₅H₁₈O₃

246.31 g/mol

Loading structure

Molecular properties

Formula: C₁₅H₁₈O₃
Molar mass: 246.31 g·mol⁻¹
Exact mass: 246.1256 Da
: 7
PubChem CID: 221071

Functional groups

Alkane / alkyl carbon

Alkene

Ester

Ether

Ketone

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

(-)-Santonin
(-)-Santonine
(-)-alpha-Santonin
(3R,3aR,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo(g)(1)benzofuran-2,8-dione
(3S,3AS,5AS)-3,5A,9-TRIMETHYL-3A,4,5,5A-TETRAHYDRONAPHTHO(1,2-B)FURAN-2,8(3H,9BH)-DIONE
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
1VL8J38ERO
207-560-7

Show all 24 synonyms

481-06-1
CHEBI:16363
CHEBI:26604
DTXCID5025312
DTXSID7045312
L-alpha-Santonin
MFCD00135865
NSC-4900
NSC4900
Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9bbeta))-
RefChem:56700
Santoninic anhydride
Santoninum
Semenen
alpha-Santonin
santonin

Structure identifiers

Canonical SMILES: CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O
Isomeric SMILES: C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
InChI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKey: XJHDMGJURBVLLE-BOCCBSBMSA-N
PubChem CID: 221071

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

Open source record