(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one

C20H32O2 — CID 162871119

IUPAC(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@]32C)C1
InChIInChI=1S/C20H32O2/c1-6-18(4)12-14(21)16-19(5)10-7-9-17(2,3)15(19)8-11-20(16,22)13-18/h6,15-16,22H,1,7-13H2,2-5H3/t15-,16+,18-,19+,20+/m0/s1
InChIKeySLXCYTNYRZXIDN-KRFUXDQASA-N
MW304.47 g/mol
LogP4.52
Rot. Bonds1

About (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one

(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one (PubChem CID 162871119) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one.

Molecular Properties

Compound Name(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
PubChem CID162871119
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@]32C)C1
InChIInChI=1S/C20H32O2/c1-6-18(4)12-14(21)16-19(5)10-7-9-17(2,3)15(19)8-11-20(16,22)13-18/h6,15-16,22H,1,7-13H2,2-5H3/t15-,16+,18-,19+,20+/m0/s1
InChIKeySLXCYTNYRZXIDN-KRFUXDQASA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one with MolForge

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Related Compounds

(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481
[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
CID 102118234
(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162876383
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-9-one
CID 102214641
(4aS,4bS,7S,8aS,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 163067033
(4aS,4bR,7S,8aS,10R)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 134815158
(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506
(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 11390781
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one?
The IUPAC name of (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one (CID 162871119) is (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one.
What is the SMILES notation for (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one?
The canonical SMILES for (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one is C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@]32C)C1.
What is the InChIKey of (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one?
The InChIKey is SLXCYTNYRZXIDN-KRFUXDQASA-N. The full InChI is InChI=1S/C20H32O2/c1-6-18(4)12-14(21)16-19(5)10-7-9-17(2,3)15(19)8-11-20(16,22)13-18/h6,15-16,22H,1,7-13H2,2-5H3/t15-,16+,18-,19+,20+/m0/s1.
What are the key properties of (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one?
(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one has a molecular weight of 304.47 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one is sourced from PubChem (CID 162871119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).