7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one

C20H28O2 — CID 163076026

IUPAC7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one
SMILESC=CC1(C)CC(O)C2(C)C(CCC3(C)C(=C)C=CC(=O)C32)C1
InChIInChI=1S/C20H28O2/c1-6-18(3)11-14-9-10-19(4)13(2)7-8-15(21)17(19)20(14,5)16(22)12-18/h6-8,14,16-17,22H,1-2,9-12H2,3-5H3
InChIKeyPCYIYFKJVBYGAH-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.07
Rot. Bonds1

About 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one

7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one (PubChem CID 163076026) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one.

Molecular Properties

Compound Name7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one
PubChem CID163076026
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one
SMILESC=CC1(C)CC(O)C2(C)C(CCC3(C)C(=C)C=CC(=O)C32)C1
InChIInChI=1S/C20H28O2/c1-6-18(3)11-14-9-10-19(4)13(2)7-8-15(21)17(19)20(14,5)16(22)12-18/h6-8,14,16-17,22H,1-2,9-12H2,3-5H3
InChIKeyPCYIYFKJVBYGAH-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.07
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

4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-6-ol
CID 590916
(1S,2S,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676433
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-2-hydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 11659464
4-ethenyl-2,4-dimethylcyclohexan-1-ol
CID 58534503
7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
CID 163112614
(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol
CID 172942953
(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 58306379
(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,4b,7,10a-tetramethyl-1,3,4,4a,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 166633134
(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione
CID 177444012
(1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid
CID 95790406
4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 123677066
(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one?
The IUPAC name of 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one (CID 163076026) is 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one.
What is the SMILES notation for 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one?
The canonical SMILES for 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one is C=CC1(C)CC(O)C2(C)C(CCC3(C)C(=C)C=CC(=O)C32)C1.
What is the InChIKey of 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one?
The InChIKey is PCYIYFKJVBYGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-6-18(3)11-14-9-10-19(4)13(2)7-8-15(21)17(19)20(14,5)16(22)12-18/h6-8,14,16-17,22H,1-2,9-12H2,3-5H3.
What are the key properties of 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one?
7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one has a molecular weight of 300.44 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one is sourced from PubChem (CID 163076026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).