(4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one

C20H30O3 — CID 134134302

IUPAC(4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one
SMILESC=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H30O3/c1-6-18(4)9-10-20(23)13(12-18)11-14(21)16-17(2,3)8-7-15(22)19(16,20)5/h6,12,14,16,21,23H,1,7-11H2,2-5H3/t14-,16+,18+,19+,20-/m1/s1
InChIKeyUBCVEKOMIAOPNS-YANNOABASA-N
MW318.46 g/mol
LogP3.41
Rot. Bonds1

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

(4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one (PubChem CID 134134302) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one.

Molecular Properties

Compound Name(4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one
PubChem CID134134302
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one
SMILESC=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H30O3/c1-6-18(4)9-10-20(23)13(12-18)11-14(21)16-17(2,3)8-7-15(22)19(16,20)5/h6,12,14,16,21,23H,1,7-11H2,2-5H3/t14-,16+,18+,19+,20-/m1/s1
InChIKeyUBCVEKOMIAOPNS-YANNOABASA-N
XLogP3.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one?
The IUPAC name of (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one (CID 134134302) is (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one.
What is the SMILES notation for (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one?
The canonical SMILES for (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one is C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@@]2(O)CC1.
What is the InChIKey of (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one?
The InChIKey is UBCVEKOMIAOPNS-YANNOABASA-N. The full InChI is InChI=1S/C20H30O3/c1-6-18(4)9-10-20(23)13(12-18)11-14(21)16-17(2,3)8-7-15(22)19(16,20)5/h6,12,14,16,21,23H,1,7-11H2,2-5H3/t14-,16+,18+,19+,20-/m1/s1.
What are the key properties of (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one?
(4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one has a molecular weight of 318.46 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,7R,10R,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,5,6,9,10,10a-hexahydro-2H-phenanthren-4-one is sourced from PubChem (CID 134134302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).