(2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol

C20H32O — CID 15541537

IUPAC(2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1
InChIInChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-17,21H,1,8-13H2,2-5H3/t15-,16-,17-,19-,20+/m0/s1
InChIKeyBLRQCWSOICYRPH-VDWQKOAOSA-N
MW288.48 g/mol
LogP5.11
Rot. Bonds1

About (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol

(2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol (PubChem CID 15541537) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol.

Molecular Properties

Compound Name(2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
PubChem CID15541537
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1
InChIInChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-17,21H,1,8-13H2,2-5H3/t15-,16-,17-,19-,20+/m0/s1
InChIKeyBLRQCWSOICYRPH-VDWQKOAOSA-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 (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol?
The IUPAC name of (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol (CID 15541537) is (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol.
What is the SMILES notation for (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol?
The canonical SMILES for (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol is C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1.
What is the InChIKey of (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol?
The InChIKey is BLRQCWSOICYRPH-VDWQKOAOSA-N. The full InChI is InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-17,21H,1,8-13H2,2-5H3/t15-,16-,17-,19-,20+/m0/s1.
What are the key properties of (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol?
(2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-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 (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol is sourced from PubChem (CID 15541537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).