(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one

C19H26O3 — CID 156581817

IUPAC(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@]32O)[C@@H]1O
InChIInChI=1S/C19H26O3/c1-5-18(4)10-7-12-15(16(18)21)13(20)11-14-17(2,3)8-6-9-19(12,14)22/h5,11,16,21-22H,1,6-10H2,2-4H3/t16-,18-,19+/m0/s1
InChIKeyLPJQROAWMVXSMD-YTQUADARSA-N
MW302.41 g/mol
LogP3.08
Rot. Bonds1

About (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one

(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one (PubChem CID 156581817) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
PubChem CID156581817
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@]32O)[C@@H]1O
InChIInChI=1S/C19H26O3/c1-5-18(4)10-7-12-15(16(18)21)13(20)11-14-17(2,3)8-6-9-19(12,14)22/h5,11,16,21-22H,1,6-10H2,2-4H3/t16-,18-,19+/m0/s1
InChIKeyLPJQROAWMVXSMD-YTQUADARSA-N
XLogP3.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.08
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

(4aS,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581820
7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 163115476
(4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 102363068
(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol
CID 139586830
(1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol
CID 139583136
(1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol
CID 156582591
(1R,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol
CID 156582590
7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one
CID 139480866
(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
CID 56599465
(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol
CID 134138872
(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol
CID 155705531
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The IUPAC name of (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one (CID 156581817) is (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one.
What is the SMILES notation for (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The canonical SMILES for (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one is C=C[C@@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@]32O)[C@@H]1O.
What is the InChIKey of (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The InChIKey is LPJQROAWMVXSMD-YTQUADARSA-N. The full InChI is InChI=1S/C19H26O3/c1-5-18(4)10-7-12-15(16(18)21)13(20)11-14-17(2,3)8-6-9-19(12,14)22/h5,11,16,21-22H,1,6-10H2,2-4H3/t16-,18-,19+/m0/s1.
What are the key properties of (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one has a molecular weight of 302.41 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one is sourced from PubChem (CID 156581817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).