2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid

C14H20O7 — CID 89405570

IUPAC2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c([C@@H](C)[C@H](O)CO)c(OC)c1OC
InChIInChI=1S/C14H20O7/c1-7(9(16)6-15)11-8(14(17)18)5-10(19-2)12(20-3)13(11)21-4/h5,7,9,15-16H,6H2,1-4H3,(H,17,18)/t7-,9+/m0/s1
InChIKeyZTIJTZXWKAWRDQ-IONNQARKSA-N
MW300.31 g/mol
LogP0.87
Rot. Bonds7

About 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid

2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid (PubChem CID 89405570) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid
PubChem CID89405570
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c([C@@H](C)[C@H](O)CO)c(OC)c1OC
InChIInChI=1S/C14H20O7/c1-7(9(16)6-15)11-8(14(17)18)5-10(19-2)12(20-3)13(11)21-4/h5,7,9,15-16H,6H2,1-4H3,(H,17,18)/t7-,9+/m0/s1
InChIKeyZTIJTZXWKAWRDQ-IONNQARKSA-N
XLogP0.87
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid
CID 22180864
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide
CID 21117177
3-amino-2-ethyl-4,5-dimethoxybenzoic acid
CID 84689670
2-[ethyl(1-phenylethyl)amino]-3,4,5-trimethoxybenzoic acid
CID 88821670
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
CID 169356258
5,6,7-trimethoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 22690296
2-amino-2-(6-chloro-2,3,4-trimethoxyphenyl)ethanol
CID 117409035
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid (CID 89405570) is 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)c([C@@H](C)[C@H](O)CO)c(OC)c1OC.
What is the InChIKey of 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid?
The InChIKey is ZTIJTZXWKAWRDQ-IONNQARKSA-N. The full InChI is InChI=1S/C14H20O7/c1-7(9(16)6-15)11-8(14(17)18)5-10(19-2)12(20-3)13(11)21-4/h5,7,9,15-16H,6H2,1-4H3,(H,17,18)/t7-,9+/m0/s1.
What are the key properties of 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid?
2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid has a molecular weight of 300.31 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 89405570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).