2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid

C18H22O8 — CID 67861749

IUPAC2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid
SMILESCC(=O)O[C@@H](C)Cc1c(C(=O)O)ccc(C(=O)O)c1C[C@H](C)OC(C)=O
InChIInChI=1S/C18H22O8/c1-9(25-11(3)19)7-15-13(17(21)22)5-6-14(18(23)24)16(15)8-10(2)26-12(4)20/h5-6,9-10H,7-8H2,1-4H3,(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKeyQKFYYRLSBZJSPO-UWVGGRQHSA-N
MW366.37 g/mol
LogP2.07
Rot. Bonds8

About 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid

2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid (PubChem CID 67861749) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid.

Molecular Properties

Compound Name2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid
PubChem CID67861749
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid
SMILESCC(=O)O[C@@H](C)Cc1c(C(=O)O)ccc(C(=O)O)c1C[C@H](C)OC(C)=O
InChIInChI=1S/C18H22O8/c1-9(25-11(3)19)7-15-13(17(21)22)5-6-14(18(23)24)16(15)8-10(2)26-12(4)20/h5-6,9-10H,7-8H2,1-4H3,(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKeyQKFYYRLSBZJSPO-UWVGGRQHSA-N
XLogP2.07
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid
CID 67861328
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
[(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate
CID 101058357
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid
CID 154102883
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
1-phenylpropan-2-yl 3-aminobut-2-enoate
CID 70398022
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
3-hydroxy-2-(2-hydroxypropyl)benzoic acid
CID 174903948
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid?
The IUPAC name of 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid (CID 67861749) is 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid.
What is the SMILES notation for 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid?
The canonical SMILES for 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid is CC(=O)O[C@@H](C)Cc1c(C(=O)O)ccc(C(=O)O)c1C[C@H](C)OC(C)=O.
What is the InChIKey of 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid?
The InChIKey is QKFYYRLSBZJSPO-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H22O8/c1-9(25-11(3)19)7-15-13(17(21)22)5-6-14(18(23)24)16(15)8-10(2)26-12(4)20/h5-6,9-10H,7-8H2,1-4H3,(H,21,22)(H,23,24)/t9-,10-/m0/s1.
What are the key properties of 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid?
2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid has a molecular weight of 366.37 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid is sourced from PubChem (CID 67861749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).