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

C19H28O2 — CID 177472316

IUPAC(1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
SMILESC=C[C@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3[C@H](C)C(=O)CC[C@@]32C)C1
InChIInChI=1S/C19H28O2/c1-5-18(3)8-6-14-13(11-18)10-16(21)17-12(2)15(20)7-9-19(14,17)4/h5,10,12,14,16-17,21H,1,6-9,11H2,2-4H3/t12-,14-,16-,17-,18-,19-/m1/s1
InChIKeyGJQZLQIBDFLYKJ-FJXKMDGLSA-N
MW288.43 g/mol
LogP3.90
Rot. Bonds1

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

(1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one (PubChem CID 177472316) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one.

Molecular Properties

Compound Name(1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
PubChem CID177472316
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
SMILESC=C[C@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3[C@H](C)C(=O)CC[C@@]32C)C1
InChIInChI=1S/C19H28O2/c1-5-18(3)8-6-14-13(11-18)10-16(21)17-12(2)15(20)7-9-19(14,17)4/h5,10,12,14,16-17,21H,1,6-9,11H2,2-4H3/t12-,14-,16-,17-,18-,19-/m1/s1
InChIKeyGJQZLQIBDFLYKJ-FJXKMDGLSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
CID 162848532
(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
(1R,2R,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione
CID 163078252
(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
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
(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
[(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
(1S,2R,5R,9R,12R,13S,18S)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
CID 162951519
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
(1R,2R,5R,7R,8R,9S,12R,16S)-5-ethenyl-8-hydroxy-1,5-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecane-11,13-dione
CID 10914145
[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol
CID 101288119
4-ethenyl-2,4-dimethylcyclohexan-1-ol
CID 58534503

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one?
The IUPAC name of (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one (CID 177472316) is (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one.
What is the SMILES notation for (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one?
The canonical SMILES for (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one is C=C[C@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3[C@H](C)C(=O)CC[C@@]32C)C1.
What is the InChIKey of (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one?
The InChIKey is GJQZLQIBDFLYKJ-FJXKMDGLSA-N. The full InChI is InChI=1S/C19H28O2/c1-5-18(3)8-6-14-13(11-18)10-16(21)17-12(2)15(20)7-9-19(14,17)4/h5,10,12,14,16-17,21H,1,6-9,11H2,2-4H3/t12-,14-,16-,17-,18-,19-/m1/s1.
What are the key properties of (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one?
(1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one has a molecular weight of 288.43 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one is sourced from PubChem (CID 177472316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).