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

C20H32O2 — CID 56970840

IUPAC(1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)CC[C@@H](O)[C@]23C)C1
InChIInChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(3,13-21)11-9-17(22)20(15,16)4/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16-,17+,18-,19+,20+/m0/s1
InChIKeyUHNMVCWNKMIXPZ-AXGBLAMUSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds2

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

(1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol (PubChem CID 56970840) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol.

Molecular Properties

Compound Name(1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol
PubChem CID56970840
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)CC[C@@H](O)[C@]23C)C1
InChIInChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(3,13-21)11-9-17(22)20(15,16)4/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16-,17+,18-,19+,20+/m0/s1
InChIKeyUHNMVCWNKMIXPZ-AXGBLAMUSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol?
The IUPAC name of (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol (CID 56970840) is (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol.
What is the SMILES notation for (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol?
The canonical SMILES for (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol is C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)CC[C@@H](O)[C@]23C)C1.
What is the InChIKey of (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol?
The InChIKey is UHNMVCWNKMIXPZ-AXGBLAMUSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(3,13-21)11-9-17(22)20(15,16)4/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol?
(1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol has a molecular weight of 304.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aR,4bS,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-4-ol is sourced from PubChem (CID 56970840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).