7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one

C20H32O2 — CID 163028681

IUPAC7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one
SMILESC=CC1(C)CCC2C(CCC3C(C)(CO)CC(=O)CC23C)C1
InChIInChI=1S/C20H32O2/c1-5-18(2)9-8-16-14(10-18)6-7-17-19(3,13-21)11-15(22)12-20(16,17)4/h5,14,16-17,21H,1,6-13H2,2-4H3
InChIKeyLETFYNLWBOBTCD-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.37
Rot. Bonds2

About 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one

7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one (PubChem CID 163028681) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one.

Molecular Properties

Compound Name7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one
PubChem CID163028681
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one
SMILESC=CC1(C)CCC2C(CCC3C(C)(CO)CC(=O)CC23C)C1
InChIInChI=1S/C20H32O2/c1-5-18(2)9-8-16-14(10-18)6-7-17-19(3,13-21)11-15(22)12-20(16,17)4/h5,14,16-17,21H,1,6-13H2,2-4H3
InChIKeyLETFYNLWBOBTCD-UHFFFAOYSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506
[(1R,4aS,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 100956191
(1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 163034477
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
CID 153490928
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-9-one
CID 102214641
[(1R,4aR,4bS,7R,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
CID 76966698
(1S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162669931
3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162975474
[(3S,4aR,6aR,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methanol
CID 162916432
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(1R,4aR,4bR,7R,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-2-oxo-3,4,4b,5,6,8,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 162842145

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one?
The IUPAC name of 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one (CID 163028681) is 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one.
What is the SMILES notation for 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one?
The canonical SMILES for 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one is C=CC1(C)CCC2C(CCC3C(C)(CO)CC(=O)CC23C)C1.
What is the InChIKey of 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one?
The InChIKey is LETFYNLWBOBTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-18(2)9-8-16-14(10-18)6-7-17-19(3,13-21)11-15(22)12-20(16,17)4/h5,14,16-17,21H,1,6-13H2,2-4H3.
What are the key properties of 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one?
7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one has a molecular weight of 304.47 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,8,8a,9,10,10a-decahydrophenanthren-3-one is sourced from PubChem (CID 163028681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).