(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one

C20H30O2 — CID 134845796

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCC1(C)C=CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=O)OC[C@@H]4[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)15(18)8-11-19(3)14-12-22-17(21)13(14)6-7-16(19)20/h5,9,13-16H,6-8,10-12H2,1-4H3/t13-,14-,15+,16+,19+,20+/m0/s1
InChIKeyLBKKYPKSFHRIIR-MBLGUKAXSA-N
MW302.46 g/mol
LogP4.59
Rot. Bonds

About (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one

(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one (PubChem CID 134845796) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one
PubChem CID134845796
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCC1(C)C=CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=O)OC[C@@H]4[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)15(18)8-11-19(3)14-12-22-17(21)13(14)6-7-16(19)20/h5,9,13-16H,6-8,10-12H2,1-4H3/t13-,14-,15+,16+,19+,20+/m0/s1
InChIKeyLBKKYPKSFHRIIR-MBLGUKAXSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one with MolForge

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Related Compounds

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CID 144681855
benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
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CID 144944908
ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
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CID 11432242
(1R,4aR,8aR)-5,5,8a-trimethyl-1,2,3,4,4a,8-hexahydronaphthalen-1-ol
CID 165343121
(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 91700631
(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
CID 137321633
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CID 23594284
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CID 102163806
3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one
CID 145081980

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one (CID 134845796) is (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one is CC1(C)C=CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=O)OC[C@@H]4[C@@]3(C)CC[C@H]12.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is LBKKYPKSFHRIIR-MBLGUKAXSA-N. The full InChI is InChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)15(18)8-11-19(3)14-12-22-17(21)13(14)6-7-16(19)20/h5,9,13-16H,6-8,10-12H2,1-4H3/t13-,14-,15+,16+,19+,20+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one?
(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 134845796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).