(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

C20H18O8 — CID 3037000

IUPAC(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESCc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1
InChIKeyCMIBUZBMZCBCAT-HZPDHXFCSA-N
MW386.36 g/mol
LogP2.22
Rot. Bonds7

About (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (PubChem CID 3037000) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
PubChem CID3037000
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESCc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1
InChIKeyCMIBUZBMZCBCAT-HZPDHXFCSA-N
XLogP2.22
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Propylene glycol dibenzoate
CID 517637
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Dibenzoyltartaric acid
CID 75969
Butanedioic acid, 2,3-bis(benzoyloxy)-, (2S,3S)-
CID 1550213
2,3-Bis(benzoyloxy)butanedioic acid
CID 86498
Ditoluoyltartaric acid, (+)-
CID 263211
(+)-Zeylenol
CID 14283260
Pharacine
CID 10455912
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
1,2,3,4-Butanetetrol, 1,4-dibenzoate, (R*,R*)-
CID 569984
1,6-Di-O-benzoylhexitol
CID 23653
[R(R*,R*)]-2,3-bis[(4-methylbenzoyl)oxy]succinic acid
CID 97036

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (CID 3037000) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The InChIKey is CMIBUZBMZCBCAT-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid has a molecular weight of 386.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is sourced from PubChem (CID 3037000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).