carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid

C20H18O10 — CID 157483415

IUPACcarbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid
SMILESCOc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(CO)cc2)C(=O)O)cc1.O=C=O
InChIInChI=1S/C19H18O8.CO2/c1-25-15-8-6-13(7-9-15)18(23)26-11-16(17(21)22)27-19(24)14-4-2-12(10-20)3-5-14;2-1-3/h2-9,16,20H,10-11H2,1H3,(H,21,22);/t16-;/m1./s1
InChIKeyBWKOZMDJDLNJLY-PKLMIRHRSA-N
MW418.35 g/mol
LogP1.07
Rot. Bonds8

About carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid

carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid (PubChem CID 157483415) has the molecular formula C20H18O10 and a molecular weight of 418.35 g/mol. Its IUPAC name is carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid.

Molecular Properties

Compound Namecarbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid
PubChem CID157483415
Molecular FormulaC20H18O10
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Namecarbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid
SMILESCOc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(CO)cc2)C(=O)O)cc1.O=C=O
InChIInChI=1S/C19H18O8.CO2/c1-25-15-8-6-13(7-9-15)18(23)26-11-16(17(21)22)27-19(24)14-4-2-12(10-20)3-5-14;2-1-3/h2-9,16,20H,10-11H2,1H3,(H,21,22);/t16-;/m1./s1
InChIKeyBWKOZMDJDLNJLY-PKLMIRHRSA-N
XLogP1.07
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid 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

carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
CID 123814463
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate
CID 56996314
[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
CID 125479255
(4-methoxyphenyl)methanol
CID 7738

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid?
The IUPAC name of carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid (CID 157483415) is carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid.
What is the SMILES notation for carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid?
The canonical SMILES for carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid is COc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(CO)cc2)C(=O)O)cc1.O=C=O.
What is the InChIKey of carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid?
The InChIKey is BWKOZMDJDLNJLY-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H18O8.CO2/c1-25-15-8-6-13(7-9-15)18(23)26-11-16(17(21)22)27-19(24)14-4-2-12(10-20)3-5-14;2-1-3/h2-9,16,20H,10-11H2,1H3,(H,21,22);/t16-;/m1./s1.
What are the key properties of carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid?
carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid has a molecular weight of 418.35 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid is sourced from PubChem (CID 157483415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).