(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate

C19H14O8-2 — CID 58295101

IUPAC(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
SMILESCc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1
InChIInChI=1S/C19H16O8/c1-11-7-9-13(10-8-11)19(25)27-15(17(22)23)14(16(20)21)26-18(24)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,20,21)(H,22,23)/p-2/t14-,15-/m1/s1
InChIKeySVKBRTOQRBWOGY-HUUCEWRRSA-L
MW370.31 g/mol
LogP-0.75
Rot. Bonds7

About (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate

(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate (PubChem CID 58295101) has the molecular formula C19H14O8-2 and a molecular weight of 370.31 g/mol. Its IUPAC name is (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate.

Molecular Properties

Compound Name(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
PubChem CID58295101
Molecular FormulaC19H14O8-2
Molecular Weight370.31 g/mol
Exact Mass370.07
IUPAC Name(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
SMILESCc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1
InChIInChI=1S/C19H16O8/c1-11-7-9-13(10-8-11)19(25)27-15(17(22)23)14(16(20)21)26-18(24)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,20,21)(H,22,23)/p-2/t14-,15-/m1/s1
InChIKeySVKBRTOQRBWOGY-HUUCEWRRSA-L
XLogP-0.75
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid
CID 102586512
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate
CID 162187364
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
CID 69400823
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
benzoic acid;4-methylbenzoic acid
CID 71272637
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate?
The IUPAC name of (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate (CID 58295101) is (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate.
What is the SMILES notation for (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate?
The canonical SMILES for (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate is Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1.
What is the InChIKey of (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate?
The InChIKey is SVKBRTOQRBWOGY-HUUCEWRRSA-L. The full InChI is InChI=1S/C19H16O8/c1-11-7-9-13(10-8-11)19(25)27-15(17(22)23)14(16(20)21)26-18(24)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,20,21)(H,22,23)/p-2/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate?
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate has a molecular weight of 370.31 g/mol, XLogP of -0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate is sourced from PubChem (CID 58295101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).