(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one

C18H26O2 — CID 57079013

IUPAC(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
SMILESC[C@]12CCC(=O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)OCC[C@@H]12
InChIInChI=1S/C18H26O2/c1-17-8-5-13(19)11-12(17)3-4-14-15(17)6-9-18(2)16(14)7-10-20-18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVUXZVOPSXCBSQI-ZBRFXRBCSA-N
MW274.40 g/mol
LogP3.90
Rot. Bonds

About (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one

(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one (PubChem CID 57079013) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
PubChem CID57079013
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
SMILESC[C@]12CCC(=O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)OCC[C@@H]12
InChIInChI=1S/C18H26O2/c1-17-8-5-13(19)11-12(17)3-4-14-15(17)6-9-18(2)16(14)7-10-20-18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVUXZVOPSXCBSQI-ZBRFXRBCSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-oxiran-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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CID 54089575
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one (CID 57079013) is (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one is C[C@]12CCC(=O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)OCC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The InChIKey is VUXZVOPSXCBSQI-ZBRFXRBCSA-N. The full InChI is InChI=1S/C18H26O2/c1-17-8-5-13(19)11-12(17)3-4-14-15(17)6-9-18(2)16(14)7-10-20-18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one has a molecular weight of 274.40 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one is sourced from PubChem (CID 57079013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).