carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid

C20H18O9 — CID 123814463

IUPACcarbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
SMILESCOc1ccc(C(=O)O[C@@H](COC(=O)c2ccc(C)cc2)C(=O)O)cc1.O=C=O
InChIInChI=1S/C19H18O7.CO2/c1-12-3-5-13(6-4-12)18(22)25-11-16(17(20)21)26-19(23)14-7-9-15(24-2)10-8-14;2-1-3/h3-10,16H,11H2,1-2H3,(H,20,21);/t16-;/m0./s1
InChIKeyPLTJKAAYXZYKHS-NTISSMGPSA-N
MW402.36 g/mol
LogP1.89
Rot. Bonds7

About carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid

carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid (PubChem CID 123814463) has the molecular formula C20H18O9 and a molecular weight of 402.36 g/mol. Its IUPAC name is carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid.

Molecular Properties

Compound Namecarbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
PubChem CID123814463
Molecular FormulaC20H18O9
Molecular Weight402.36 g/mol
Exact Mass402.10
IUPAC Namecarbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
SMILESCOc1ccc(C(=O)O[C@@H](COC(=O)c2ccc(C)cc2)C(=O)O)cc1.O=C=O
InChIInChI=1S/C19H18O7.CO2/c1-12-3-5-13(6-4-12)18(22)25-11-16(17(20)21)26-19(23)14-7-9-15(24-2)10-8-14;2-1-3/h3-10,16H,11H2,1-2H3,(H,20,21);/t16-;/m0./s1
InChIKeyPLTJKAAYXZYKHS-NTISSMGPSA-N
XLogP1.89
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

carbon dioxide;(2R)-2-[4-(hydroxymethyl)benzoyl]oxy-3-(4-methoxybenzoyl)oxypropanoic acid
CID 157483415
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
CID 151909277
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid?
The IUPAC name of carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid (CID 123814463) is carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid.
What is the SMILES notation for carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid?
The canonical SMILES for carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid is COc1ccc(C(=O)O[C@@H](COC(=O)c2ccc(C)cc2)C(=O)O)cc1.O=C=O.
What is the InChIKey of carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid?
The InChIKey is PLTJKAAYXZYKHS-NTISSMGPSA-N. The full InChI is InChI=1S/C19H18O7.CO2/c1-12-3-5-13(6-4-12)18(22)25-11-16(17(20)21)26-19(23)14-7-9-15(24-2)10-8-14;2-1-3/h3-10,16H,11H2,1-2H3,(H,20,21);/t16-;/m0./s1.
What are the key properties of carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid?
carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid has a molecular weight of 402.36 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid is sourced from PubChem (CID 123814463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).