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

C20H32O — CID 90658092

IUPAC(2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol
SMILESC=C[C@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)C1
InChIInChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)12-16(21)17-18(2,3)9-7-10-20(15,17)5/h6,12,15-17,21H,1,7-11,13H2,2-5H3/t15-,16-,17+,19-,20-/m1/s1
InChIKeyVRCLHAIGCBXGLG-HPUSYDDDSA-N
MW288.48 g/mol
LogP5.11
Rot. Bonds1

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

(2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol (PubChem CID 90658092) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol.

Molecular Properties

Compound Name(2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol
PubChem CID90658092
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol
SMILESC=C[C@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)C1
InChIInChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)12-16(21)17-18(2,3)9-7-10-20(15,17)5/h6,12,15-17,21H,1,7-11,13H2,2-5H3/t15-,16-,17+,19-,20-/m1/s1
InChIKeyVRCLHAIGCBXGLG-HPUSYDDDSA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol?
The IUPAC name of (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol (CID 90658092) is (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol.
What is the SMILES notation for (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol?
The canonical SMILES for (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol is C=C[C@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)C1.
What is the InChIKey of (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol?
The InChIKey is VRCLHAIGCBXGLG-HPUSYDDDSA-N. The full InChI is InChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)12-16(21)17-18(2,3)9-7-10-20(15,17)5/h6,12,15-17,21H,1,7-11,13H2,2-5H3/t15-,16-,17+,19-,20-/m1/s1.
What are the key properties of (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol?
(2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol has a molecular weight of 288.48 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,4bR,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-9-ol is sourced from PubChem (CID 90658092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).