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

C20H30O3 — CID 72806393

IUPAC7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
SMILESC=CC1(C)CCC2=C(C1)C(=O)CC1C2(C)CCC(O)C1(C)CO
InChIInChI=1S/C20H30O3/c1-5-18(2)8-6-14-13(11-18)15(22)10-16-19(14,3)9-7-17(23)20(16,4)12-21/h5,16-17,21,23H,1,6-12H2,2-4H3
InChIKeyQMKTXDWPIMLEBB-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.41
Rot. Bonds2

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

7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one (PubChem CID 72806393) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
PubChem CID72806393
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
SMILESC=CC1(C)CCC2=C(C1)C(=O)CC1C2(C)CCC(O)C1(C)CO
InChIInChI=1S/C20H30O3/c1-5-18(2)8-6-14-13(11-18)15(22)10-16-19(14,3)9-7-17(23)20(16,4)12-21/h5,16-17,21,23H,1,6-12H2,2-4H3
InChIKeyQMKTXDWPIMLEBB-UHFFFAOYSA-N
XLogP3.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide
CID 163158111
methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
CID 11823711
6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163121544
(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione
CID 134140387
7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
CID 22297926
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 102318640
(1S,2S,4aS,10aR)-2-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 169283356
(3R,4aR,6aR,7R,8R,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
CID 100916668
(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
CID 100916664
(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 11110018
(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one
CID 102339708

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The IUPAC name of 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one (CID 72806393) is 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one is C=CC1(C)CCC2=C(C1)C(=O)CC1C2(C)CCC(O)C1(C)CO.
What is the InChIKey of 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The InChIKey is QMKTXDWPIMLEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-18(2)8-6-14-13(11-18)15(22)10-16-19(14,3)9-7-17(23)20(16,4)12-21/h5,16-17,21,23H,1,6-12H2,2-4H3.
What are the key properties of 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one has a molecular weight of 318.46 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 72806393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).