(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one

C52H64O20 — CID 139193326

IUPAC(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
SMILESCOc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O
InChIInChI=1S/4C13H16O5/c4*1-7-9(6-12(14)18-7)8-4-10(16-2)13(15)11(5-8)17-3/h4*4-5,7,9,15H,6H2,1-3H3/t4*7-,9+/m1111/s1
InChIKeyNJVFGTWIULFZPD-GHJAPEMBSA-N
MW1009.06 g/mol
LogP7.31
Rot. Bonds12

About (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one

(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one (PubChem CID 139193326) has the molecular formula C52H64O20 and a molecular weight of 1009.06 g/mol. Its IUPAC name is (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
PubChem CID139193326
Molecular FormulaC52H64O20
Molecular Weight1009.06 g/mol
Exact Mass1008.40
IUPAC Name(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
SMILESCOc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O
InChIInChI=1S/4C13H16O5/c4*1-7-9(6-12(14)18-7)8-4-10(16-2)13(15)11(5-8)17-3/h4*4-5,7,9,15H,6H2,1-3H3/t4*7-,9+/m1111/s1
InChIKeyNJVFGTWIULFZPD-GHJAPEMBSA-N
XLogP7.31
TPSA259.96 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.06
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The IUPAC name of (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one (CID 139193326) is (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one.
What is the SMILES notation for (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The canonical SMILES for (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one is COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.COc1cc([C@H]2CC(=O)O[C@@H]2C)cc(OC)c1O.
What is the InChIKey of (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
The InChIKey is NJVFGTWIULFZPD-GHJAPEMBSA-N. The full InChI is InChI=1S/4C13H16O5/c4*1-7-9(6-12(14)18-7)8-4-10(16-2)13(15)11(5-8)17-3/h4*4-5,7,9,15H,6H2,1-3H3/t4*7-,9+/m1111/s1.
What are the key properties of (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one?
(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one has a molecular weight of 1009.06 g/mol, XLogP of 7.31, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one is sourced from PubChem (CID 139193326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).