(4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

C16H20O2 — CID 132989043

IUPAC(4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCc1cc2c(cc1O)[C@@]1(C)CCC(=O)C[C@H]1CC2
InChIInChI=1S/C16H20O2/c1-10-7-11-3-4-12-8-13(17)5-6-16(12,2)14(11)9-15(10)18/h7,9,12,18H,3-6,8H2,1-2H3/t12-,16+/m1/s1
InChIKeyCBDLZRQBPRHLPM-WBMJQRKESA-N
MW244.33 g/mol
LogP3.27
Rot. Bonds

About (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

(4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (PubChem CID 132989043) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
PubChem CID132989043
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCc1cc2c(cc1O)[C@@]1(C)CCC(=O)C[C@H]1CC2
InChIInChI=1S/C16H20O2/c1-10-7-11-3-4-12-8-13(17)5-6-16(12,2)14(11)9-15(10)18/h7,9,12,18H,3-6,8H2,1-2H3/t12-,16+/m1/s1
InChIKeyCBDLZRQBPRHLPM-WBMJQRKESA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one with MolForge

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Related Compounds

(4bS,8aS)-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10515391
(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 68581610
15-amino-1,5-dimethyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol
CID 139492163
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(5S,10S,13R,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868052
(5S,10R,13S,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868053
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11868195
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671

Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The IUPAC name of (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (CID 132989043) is (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The canonical SMILES for (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is Cc1cc2c(cc1O)[C@@]1(C)CCC(=O)C[C@H]1CC2.
What is the InChIKey of (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The InChIKey is CBDLZRQBPRHLPM-WBMJQRKESA-N. The full InChI is InChI=1S/C16H20O2/c1-10-7-11-3-4-12-8-13(17)5-6-16(12,2)14(11)9-15(10)18/h7,9,12,18H,3-6,8H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
(4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is sourced from PubChem (CID 132989043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).