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

C20H30O3 — CID 162888093

IUPAC2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
SMILESC=CC1=CC(=O)C2C(CCC3C(C)(C)CC(O)C(O)C23C)C1C
InChIInChI=1S/C20H30O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)10-15(22)18(23)20(16,17)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3
InChIKeyUSEGNLRZEPYSPY-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.12
Rot. Bonds1

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

2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one (PubChem CID 162888093) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one.

Molecular Properties

Compound Name2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
PubChem CID162888093
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
SMILESC=CC1=CC(=O)C2C(CCC3C(C)(C)CC(O)C(O)C23C)C1C
InChIInChI=1S/C20H30O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)10-15(22)18(23)20(16,17)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3
InChIKeyUSEGNLRZEPYSPY-UHFFFAOYSA-N
XLogP3.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
CID 74413537
(2R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-2,4,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5-dione
CID 10087144
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
CID 163037426
(2S,4aS,4bS,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one
CID 122202619
(2R,4aS,4bR,8S,8aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-ol
CID 90659291
3,3-dimethylcyclobutane-1,2-diol
CID 12791421
methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 11581108
1,2-bis(ethenyl)-3,3,5,6-tetramethylcyclohexene
CID 145159198
(1S,2S,3S,7R,8S)-3-hydroxy-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
CID 162957422
(1R,2R,5S)-4,4-dimethylbicyclo[3.2.0]heptan-2-ol
CID 130927421
(1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one
CID 163091034
(14R)-8-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-en-12-one
CID 154715767

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one?
The IUPAC name of 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one (CID 162888093) is 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one.
What is the SMILES notation for 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one?
The canonical SMILES for 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one is C=CC1=CC(=O)C2C(CCC3C(C)(C)CC(O)C(O)C23C)C1C.
What is the InChIKey of 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one?
The InChIKey is USEGNLRZEPYSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)10-15(22)18(23)20(16,17)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3.
What are the key properties of 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one?
2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one has a molecular weight of 318.46 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one is sourced from PubChem (CID 162888093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).