(10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one

C20H24O2 — CID 102116913

IUPAC(10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one
SMILESCOc1ccc2c(c1)CCC1=C3CCC(=O)C[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H24O2/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(21)12-20/h5,7,11,17H,3-4,6,8-10,12H2,1-2H3/t17-,20+/m0/s1
InChIKeyOLKKCLNCXGLDPP-FXAWDEMLSA-N
MW296.41 g/mol
LogP4.57
Rot. Bonds1

About (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one

(10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one (PubChem CID 102116913) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one.

Molecular Properties

Compound Name(10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one
PubChem CID102116913
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one
SMILESCOc1ccc2c(c1)CCC1=C3CCC(=O)C[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H24O2/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(21)12-20/h5,7,11,17H,3-4,6,8-10,12H2,1-2H3/t17-,20+/m0/s1
InChIKeyOLKKCLNCXGLDPP-FXAWDEMLSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one with MolForge

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Related Compounds

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lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
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(13S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54575269
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
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(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
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Frequently Asked Questions

What is the IUPAC name of (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one?
The IUPAC name of (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one (CID 102116913) is (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one.
What is the SMILES notation for (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one?
The canonical SMILES for (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one is COc1ccc2c(c1)CCC1=C3CCC(=O)C[C@@]3(C)CC[C@H]12.
What is the InChIKey of (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one?
The InChIKey is OLKKCLNCXGLDPP-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H24O2/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(21)12-20/h5,7,11,17H,3-4,6,8-10,12H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one?
(10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one has a molecular weight of 296.41 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR,12aR)-8-methoxy-12a-methyl-1,3,4,5,6,10b,11,12-octahydrochrysen-2-one is sourced from PubChem (CID 102116913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).