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

C20H30O3 — CID 10018804

IUPAC(4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
SMILESC=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]3(C)[C@H]2C[C@H]1O
InChIInChI=1S/C20H30O3/c1-6-19(4)11-12-7-8-14-18(2,3)15(21)10-17(23)20(14,5)13(12)9-16(19)22/h6,11,13-14,16-17,22-23H,1,7-10H2,2-5H3/t13-,14-,16+,17+,19-,20-/m0/s1
InChIKeyIPYRFKXBXYDQIC-SIXJKMNBSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds1

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

(4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one (PubChem CID 10018804) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
PubChem CID10018804
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
SMILESC=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]3(C)[C@H]2C[C@H]1O
InChIInChI=1S/C20H30O3/c1-6-19(4)11-12-7-8-14-18(2,3)15(21)10-17(23)20(14,5)13(12)9-16(19)22/h6,11,13-14,16-17,22-23H,1,7-10H2,2-5H3/t13-,14-,16+,17+,19-,20-/m0/s1
InChIKeyIPYRFKXBXYDQIC-SIXJKMNBSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one (CID 10018804) is (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one is C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]3(C)[C@H]2C[C@H]1O.
What is the InChIKey of (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is IPYRFKXBXYDQIC-SIXJKMNBSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-19(4)11-12-7-8-14-18(2,3)15(21)10-17(23)20(14,5)13(12)9-16(19)22/h6,11,13-14,16-17,22-23H,1,7-10H2,2-5H3/t13-,14-,16+,17+,19-,20-/m0/s1.
What are the key properties of (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one?
(4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 10018804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).