(1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one

C20H30O4 — CID 53496765

IUPAC(1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C([C@@H](O)C(=O)[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O
InChIInChI=1S/C20H30O4/c1-6-19(4)10-7-11-13(17(19)24)14(22)15(23)16-18(2,3)9-8-12(21)20(11,16)5/h6,12,14,16-17,21-22,24H,1,7-10H2,2-5H3/t12-,14-,16+,17-,19+,20+/m1/s1
InChIKeyKKWFUTJLCATXQH-QTJPKYNYSA-N
MW334.46 g/mol
LogP2.38
Rot. Bonds1

About (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one

(1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one (PubChem CID 53496765) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one
PubChem CID53496765
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C([C@@H](O)C(=O)[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O
InChIInChI=1S/C20H30O4/c1-6-19(4)10-7-11-13(17(19)24)14(22)15(23)16-18(2,3)9-8-12(21)20(11,16)5/h6,12,14,16-17,21-22,24H,1,7-10H2,2-5H3/t12-,14-,16+,17-,19+,20+/m1/s1
InChIKeyKKWFUTJLCATXQH-QTJPKYNYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one?
The IUPAC name of (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one (CID 53496765) is (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one.
What is the SMILES notation for (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one?
The canonical SMILES for (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one is C=C[C@@]1(C)CCC2=C([C@@H](O)C(=O)[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O.
What is the InChIKey of (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one?
The InChIKey is KKWFUTJLCATXQH-QTJPKYNYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-19(4)10-7-11-13(17(19)24)14(22)15(23)16-18(2,3)9-8-12(21)20(11,16)5/h6,12,14,16-17,21-22,24H,1,7-10H2,2-5H3/t12-,14-,16+,17-,19+,20+/m1/s1.
What are the key properties of (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one?
(1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one has a molecular weight of 334.46 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one is sourced from PubChem (CID 53496765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).