2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one

C20H32O3 — CID 619775

IUPAC2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
SMILESC=CC1(C)CC2(O)CCC3C(C)(C)CCCC3(C)C2C(=O)C1O
InChIInChI=1S/C20H32O3/c1-6-18(4)12-20(23)11-8-13-17(2,3)9-7-10-19(13,5)15(20)14(21)16(18)22/h6,13,15-16,22-23H,1,7-12H2,2-5H3
InChIKeyXEOLFTFTJPBNEG-UHFFFAOYSA-N
MW320.47 g/mol
LogP3.49
Rot. Bonds1

About 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one

2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one (PubChem CID 619775) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one.

Molecular Properties

Compound Name2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
PubChem CID619775
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
SMILESC=CC1(C)CC2(O)CCC3C(C)(C)CCCC3(C)C2C(=O)C1O
InChIInChI=1S/C20H32O3/c1-6-18(4)12-20(23)11-8-13-17(2,3)9-7-10-19(13,5)15(20)14(21)16(18)22/h6,13,15-16,22-23H,1,7-12H2,2-5H3
InChIKeyXEOLFTFTJPBNEG-UHFFFAOYSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.49
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 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one?
The IUPAC name of 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one (CID 619775) is 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one.
What is the SMILES notation for 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one?
The canonical SMILES for 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one is C=CC1(C)CC2(O)CCC3C(C)(C)CCCC3(C)C2C(=O)C1O.
What is the InChIKey of 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one?
The InChIKey is XEOLFTFTJPBNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-18(4)12-20(23)11-8-13-17(2,3)9-7-10-19(13,5)15(20)14(21)16(18)22/h6,13,15-16,22-23H,1,7-12H2,2-5H3.
What are the key properties of 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one?
2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one has a molecular weight of 320.47 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one is sourced from PubChem (CID 619775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).