(1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one

C20H30O4 — CID 162942116

IUPAC(1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C([C@H](O)C(=O)[C@@]3(O)C(C)(C)CCC[C@]23C)[C@H]1O
InChIInChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1
InChIKeyFSAJSEVTHKZHSQ-OBNKQFAMSA-N
MW334.46 g/mol
LogP2.52
Rot. Bonds1

About (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one

(1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one (PubChem CID 162942116) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one.

Molecular Properties

Compound Name(1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
PubChem CID162942116
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C([C@H](O)C(=O)[C@@]3(O)C(C)(C)CCC[C@]23C)[C@H]1O
InChIInChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1
InChIKeyFSAJSEVTHKZHSQ-OBNKQFAMSA-N
XLogP2.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The IUPAC name of (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one (CID 162942116) is (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one.
What is the SMILES notation for (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The canonical SMILES for (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one is C=C[C@@]1(C)CCC2=C([C@H](O)C(=O)[C@@]3(O)C(C)(C)CCC[C@]23C)[C@H]1O.
What is the InChIKey of (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
The InChIKey is FSAJSEVTHKZHSQ-OBNKQFAMSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1.
What are the key properties of (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one?
(1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one has a molecular weight of 334.46 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4bR,8aR,10S)-2-ethenyl-1,8a,10-trihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one is sourced from PubChem (CID 162942116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).