1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate

C30H38O11 — CID 166912645

IUPAC1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate
SMILESCCC(C)(CC)OC(=O)c1cc(O)cc(C(=O)OCC(O)COC(=O)c2ccc(C(=O)OCC(O)C(C)C)cc2)c1
InChIInChI=1S/C30H38O11/c1-6-30(5,7-2)41-29(37)22-12-21(13-23(31)14-22)28(36)39-16-24(32)15-38-26(34)19-8-10-20(11-9-19)27(35)40-17-25(33)18(3)4/h8-14,18,24-25,31-33H,6-7,15-17H2,1-5H3
InChIKeyGNCSBDVBYLYXHQ-UHFFFAOYSA-N
MW574.62 g/mol
LogP3.68
Rot. Bonds14

About 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate

1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 166912645) has the molecular formula C30H38O11 and a molecular weight of 574.62 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate
PubChem CID166912645
Molecular FormulaC30H38O11
Molecular Weight574.62 g/mol
Exact Mass574.24
IUPAC Name1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate
SMILESCCC(C)(CC)OC(=O)c1cc(O)cc(C(=O)OCC(O)COC(=O)c2ccc(C(=O)OCC(O)C(C)C)cc2)c1
InChIInChI=1S/C30H38O11/c1-6-30(5,7-2)41-29(37)22-12-21(13-23(31)14-22)28(36)39-16-24(32)15-38-26(34)19-8-10-20(11-9-19)27(35)40-17-25(33)18(3)4/h8-14,18,24-25,31-33H,6-7,15-17H2,1-5H3
InChIKeyGNCSBDVBYLYXHQ-UHFFFAOYSA-N
XLogP3.68
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450
1-O-(2-hydroxy-4,4-dimethylhexyl) 4-O-(2-hydroxy-3,3-dimethylpentyl) benzene-1,4-dicarboxylate
CID 146178831
3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 118603279
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961
[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
CID 170257733
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylpentyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-O-(3-methylpentan-3-yl) benzene-1,3-dicarboxylate
CID 146332631
(3-benzoyloxy-2,3-dimethylpentyl) benzoate
CID 172864043
2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate (CID 166912645) is 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate is CCC(C)(CC)OC(=O)c1cc(O)cc(C(=O)OCC(O)COC(=O)c2ccc(C(=O)OCC(O)C(C)C)cc2)c1.
What is the InChIKey of 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is GNCSBDVBYLYXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O11/c1-6-30(5,7-2)41-29(37)22-12-21(13-23(31)14-22)28(36)39-16-24(32)15-38-26(34)19-8-10-20(11-9-19)27(35)40-17-25(33)18(3)4/h8-14,18,24-25,31-33H,6-7,15-17H2,1-5H3.
What are the key properties of 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate?
1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 574.62 g/mol, XLogP of 3.68, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 166912645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).