(4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one

C20H28O4 — CID 10314714

IUPAC(4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)[C@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9-10,13,15,21-22H,5-8,11H2,1-4H3/t13-,15-,19+,20+/m0/s1
InChIKeyJLXLDXALELIBKS-DZXDFRQDSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds2

About (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one

(4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one (PubChem CID 10314714) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one
PubChem CID10314714
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)[C@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9-10,13,15,21-22H,5-8,11H2,1-4H3/t13-,15-,19+,20+/m0/s1
InChIKeyJLXLDXALELIBKS-DZXDFRQDSA-N
XLogP3.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one?
The IUPAC name of (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one (CID 10314714) is (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one.
What is the SMILES notation for (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one?
The canonical SMILES for (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one is CC1(C)C(=O)C(O)=C[C@]2(C)[C@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@@H]12.
What is the InChIKey of (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one?
The InChIKey is JLXLDXALELIBKS-DZXDFRQDSA-N. The full InChI is InChI=1S/C20H28O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9-10,13,15,21-22H,5-8,11H2,1-4H3/t13-,15-,19+,20+/m0/s1.
What are the key properties of (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one?
(4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7R,10aR)-3-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-4b,5,6,9,10,10a-hexahydrophenanthren-2-one is sourced from PubChem (CID 10314714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).