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

C20H32O3 — CID 162969903

IUPAC(4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
SMILESC=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H](O)[C@@]2(O)C1
InChIInChI=1S/C20H32O3/c1-6-18(4)9-7-13-19(5)10-8-15(21)17(2,3)14(19)11-16(22)20(13,23)12-18/h6,13-14,16,22-23H,1,7-12H2,2-5H3/t13-,14+,16+,18+,19-,20-/m1/s1
InChIKeyAWTRJROHUHRHRE-LYSHTCLHSA-N
MW320.47 g/mol
LogP3.49
Rot. Bonds1

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

(4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one (PubChem CID 162969903) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
PubChem CID162969903
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
SMILESC=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H](O)[C@@]2(O)C1
InChIInChI=1S/C20H32O3/c1-6-18(4)9-7-13-19(5)10-8-15(21)17(2,3)14(19)11-16(22)20(13,23)12-18/h6,13-14,16,22-23H,1,7-12H2,2-5H3/t13-,14+,16+,18+,19-,20-/m1/s1
InChIKeyAWTRJROHUHRHRE-LYSHTCLHSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one (CID 162969903) is (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one is C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H](O)[C@@]2(O)C1.
What is the InChIKey of (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The InChIKey is AWTRJROHUHRHRE-LYSHTCLHSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-18(4)9-7-13-19(5)10-8-15(21)17(2,3)14(19)11-16(22)20(13,23)12-18/h6,13-14,16,22-23H,1,7-12H2,2-5H3/t13-,14+,16+,18+,19-,20-/m1/s1.
What are the key properties of (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
(4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one has a molecular weight of 320.47 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 162969903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).