(2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one

C20H30O3 — CID 134148235

IUPAC(2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one
SMILESC=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]23C)C1=O
InChIInChI=1S/C20H30O3/c1-6-19(4)10-7-13-12(17(19)23)11-14(21)16-18(2,3)9-8-15(22)20(13,16)5/h6,14-16,21-22H,1,7-11H2,2-5H3/t14-,15+,16+,19+,20+/m1/s1
InChIKeyRWVKBVNLTQUFLX-MWTROVGWSA-N
MW318.46 g/mol
LogP3.41
Rot. Bonds1

About (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one

(2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one (PubChem CID 134148235) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one.

Molecular Properties

Compound Name(2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one
PubChem CID134148235
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one
SMILESC=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]23C)C1=O
InChIInChI=1S/C20H30O3/c1-6-19(4)10-7-13-12(17(19)23)11-14(21)16-18(2,3)9-8-15(22)20(13,16)5/h6,14-16,21-22H,1,7-11H2,2-5H3/t14-,15+,16+,19+,20+/m1/s1
InChIKeyRWVKBVNLTQUFLX-MWTROVGWSA-N
XLogP3.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one?
The IUPAC name of (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one (CID 134148235) is (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one.
What is the SMILES notation for (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one?
The canonical SMILES for (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one is C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]23C)C1=O.
What is the InChIKey of (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one?
The InChIKey is RWVKBVNLTQUFLX-MWTROVGWSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-19(4)10-7-13-12(17(19)23)11-14(21)16-18(2,3)9-8-15(22)20(13,16)5/h6,14-16,21-22H,1,7-11H2,2-5H3/t14-,15+,16+,19+,20+/m1/s1.
What are the key properties of (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one?
(2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one is sourced from PubChem (CID 134148235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).