1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate

C18H26O6 — CID 92537941

IUPAC1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
SMILESCO[C@H](C)CCOC(=O)c1ccccc1C(=O)OCC[C@H](C)OC
InChIInChI=1S/C18H26O6/c1-13(21-3)9-11-23-17(19)15-7-5-6-8-16(15)18(20)24-12-10-14(2)22-4/h5-8,13-14H,9-12H2,1-4H3/t13-,14+
InChIKeyLXIBLTWJSFQGJK-OKILXGFUSA-N
MW338.40 g/mol
LogP2.85
Rot. Bonds10

About 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate

1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate (PubChem CID 92537941) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
PubChem CID92537941
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
SMILESCO[C@H](C)CCOC(=O)c1ccccc1C(=O)OCC[C@H](C)OC
InChIInChI=1S/C18H26O6/c1-13(21-3)9-11-23-17(19)15-7-5-6-8-16(15)18(20)24-12-10-14(2)22-4/h5-8,13-14H,9-12H2,1-4H3/t13-,14+
InChIKeyLXIBLTWJSFQGJK-OKILXGFUSA-N
XLogP2.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-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

bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
CID 67200284
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
4-methoxypentyl benzoate
CID 177401647
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
3-methoxybutyl 3-methoxybenzoate
CID 71869294
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
3-methylbutyl 2-(1,2-diaminoethyl)benzoate
CID 175603217
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
3-methoxybutyl 2-methyl-4-nitrobenzoate
CID 71869298
4-methylpentyl 2-methylbenzoate
CID 576918

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate (CID 92537941) is 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate is CO[C@H](C)CCOC(=O)c1ccccc1C(=O)OCC[C@H](C)OC.
What is the InChIKey of 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate?
The InChIKey is LXIBLTWJSFQGJK-OKILXGFUSA-N. The full InChI is InChI=1S/C18H26O6/c1-13(21-3)9-11-23-17(19)15-7-5-6-8-16(15)18(20)24-12-10-14(2)22-4/h5-8,13-14H,9-12H2,1-4H3/t13-,14+.
What are the key properties of 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate?
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 92537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).