(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

C19H26O2 — CID 139609239

IUPAC(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESCC1=C2C=CCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)OC[C@H]3[C@@H]2C1
InChIInChI=1S/C19H26O2/c1-12-10-13-15(18(2)8-5-4-6-14(12)18)7-9-19(3)16(13)11-21-17(19)20/h4,6,13,15-16H,5,7-11H2,1-3H3/t13-,15+,16+,18+,19+/m1/s1
InChIKeyMRSADTKBXIDPLQ-DAYRTQLQSA-N
MW286.41 g/mol
LogP4.27
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (PubChem CID 139609239) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
PubChem CID139609239
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESCC1=C2C=CCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)OC[C@H]3[C@@H]2C1
InChIInChI=1S/C19H26O2/c1-12-10-13-15(18(2)8-5-4-6-14(12)18)7-9-19(3)16(13)11-21-17(19)20/h4,6,13,15-16H,5,7-11H2,1-3H3/t13-,15+,16+,18+,19+/m1/s1
InChIKeyMRSADTKBXIDPLQ-DAYRTQLQSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one with MolForge

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Related Compounds

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Nagilactone F
CID 181498
Drimenin
CID 442202
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
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Yukonin
CID 9882005
(1S,6R,9R,12S,16R)-6-ethenyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 44178646
9a,11a-Dimethyl-3a,4,5,9a,9b,10,11,11a-octahydro-3H,3bH-phenanthro[1,2-c]furan-1,7-dione
CID 14442755
Methyl abieta-7,13-dien-18-oate
CID 516981
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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (CID 139609239) is (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is CC1=C2C=CCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)OC[C@H]3[C@@H]2C1.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is MRSADTKBXIDPLQ-DAYRTQLQSA-N. The full InChI is InChI=1S/C19H26O2/c1-12-10-13-15(18(2)8-5-4-6-14(12)18)7-9-19(3)16(13)11-21-17(19)20/h4,6,13,15-16H,5,7-11H2,1-3H3/t13-,15+,16+,18+,19+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 286.41 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 139609239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).