(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

C20H30O2 — CID 11659464

IUPAC(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
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(C)=C(O)C(=O)C[C@H]23)C1
InChIInChI=1S/C20H30O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,14,16,22H,1,7-12H2,2-5H3/t14-,16-,18-,19+,20-/m0/s1
InChIKeyGJYCSCFUJNJVHU-IHXHSXLNSA-N
MW302.46 g/mol
LogP5.21
Rot. Bonds1

About (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

(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 (PubChem CID 11659464) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11659464
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(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
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(C)=C(O)C(=O)C[C@H]23)C1
InChIInChI=1S/C20H30O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,14,16,22H,1,7-12H2,2-5H3/t14-,16-,18-,19+,20-/m0/s1
InChIKeyGJYCSCFUJNJVHU-IHXHSXLNSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.21
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

(4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 139037636
(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
7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
CID 163112614
(4aR,4bR,7S,8aS,10aS)-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydrophenanthrene-2,3-dione
CID 91935154
(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 101320285
(1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol
CID 166634974
(2S,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163014033
(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 163032866
7-ethenyl-5-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-4-one
CID 163076026
(4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 132536521
(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,4R,6R,9S,10S)-6-ethenyl-6,14,14-trimethyl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadecan-16-ol
CID 101020019

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(C)=C(O)C(=O)C[C@H]23)C1.
What is the InChIKey of (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?
The InChIKey is GJYCSCFUJNJVHU-IHXHSXLNSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,14,16,22H,1,7-12H2,2-5H3/t14-,16-,18-,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 302.46 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11659464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).