(2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one

C20H30O3 — CID 46229332

IUPAC(2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one
SMILESC=C[C@@]1(C)CCC2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23CO)C1=O
InChIInChI=1S/C20H30O3/c1-5-19(4)10-7-14-13(17(19)23)11-15(22)16-18(2,3)8-6-9-20(14,16)12-21/h5,11,14-16,21-22H,1,6-10,12H2,2-4H3/t14?,15-,16+,19+,20+/m1/s1
InChIKeyOXNXVJIOIKYEAC-QVYZQTIPSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds2

About (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one

(2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one (PubChem CID 46229332) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one.

Molecular Properties

Compound Name(2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one
PubChem CID46229332
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one
SMILESC=C[C@@]1(C)CCC2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23CO)C1=O
InChIInChI=1S/C20H30O3/c1-5-19(4)10-7-14-13(17(19)23)11-15(22)16-18(2,3)8-6-9-20(14,16)12-21/h5,11,14-16,21-22H,1,6-10,12H2,2-4H3/t14?,15-,16+,19+,20+/m1/s1
InChIKeyOXNXVJIOIKYEAC-QVYZQTIPSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.26
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,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one?
The IUPAC name of (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one (CID 46229332) is (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one.
What is the SMILES notation for (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one?
The canonical SMILES for (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one is C=C[C@@]1(C)CCC2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23CO)C1=O.
What is the InChIKey of (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one?
The InChIKey is OXNXVJIOIKYEAC-QVYZQTIPSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-19(4)10-7-14-13(17(19)23)11-15(22)16-18(2,3)8-6-9-20(14,16)12-21/h5,11,14-16,21-22H,1,6-10,12H2,2-4H3/t14?,15-,16+,19+,20+/m1/s1.
What are the key properties of (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one?
(2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one is sourced from PubChem (CID 46229332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).