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

C20H30O3 — CID 162869084

IUPAC(2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C20H30O3/c1-6-19(4)9-12-7-8-15-18(2,3)17(23)14(22)11-20(15,5)16(12)13(21)10-19/h6,9,13,15-17,21,23H,1,7-8,10-11H2,2-5H3/t13-,15+,16-,17+,19-,20+/m0/s1
InChIKeySOADJBIMDDMZJZ-LOMYATQRSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds1

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

(2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (PubChem CID 162869084) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
PubChem CID162869084
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C20H30O3/c1-6-19(4)9-12-7-8-15-18(2,3)17(23)14(22)11-20(15,5)16(12)13(21)10-19/h6,9,13,15-17,21,23H,1,7-8,10-11H2,2-5H3/t13-,15+,16-,17+,19-,20+/m0/s1
InChIKeySOADJBIMDDMZJZ-LOMYATQRSA-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 (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The IUPAC name of (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (CID 162869084) is (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.
What is the SMILES notation for (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The canonical SMILES for (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@@H]2[C@@H](O)C1.
What is the InChIKey of (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The InChIKey is SOADJBIMDDMZJZ-LOMYATQRSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-19(4)9-12-7-8-15-18(2,3)17(23)14(22)11-20(15,5)16(12)13(21)10-19/h6,9,13,15-17,21,23H,1,7-8,10-11H2,2-5H3/t13-,15+,16-,17+,19-,20+/m0/s1.
What are the key properties of (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
(2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-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 (2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is sourced from PubChem (CID 162869084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).