3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid

C14H18O10 — CID 162928915

IUPAC3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18O10/c1-21-6-3-5(12(18)19)4-7(22-2)11(6)23-14-10(17)8(15)9(16)13(20)24-14/h3-4,8-10,13-17,20H,1-2H3,(H,18,19)/t8-,9-,10-,13-,14-/m1/s1
InChIKeyOFTJCIKSBFGRPM-DRDKAZGBSA-N
MW346.29 g/mol
LogP-1.46
Rot. Bonds5

About 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid

3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid (PubChem CID 162928915) has the molecular formula C14H18O10 and a molecular weight of 346.29 g/mol. Its IUPAC name is 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid
PubChem CID162928915
Molecular FormulaC14H18O10
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Name3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18O10/c1-21-6-3-5(12(18)19)4-7(22-2)11(6)23-14-10(17)8(15)9(16)13(20)24-14/h3-4,8-10,13-17,20H,1-2H3,(H,18,19)/t8-,9-,10-,13-,14-/m1/s1
InChIKeyOFTJCIKSBFGRPM-DRDKAZGBSA-N
XLogP-1.46
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid with MolForge

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Related Compounds

3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid
CID 162891534
3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid
CID 134194786
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid
CID 70233093
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 132587021
[5-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
CID 162960449
2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561
[5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
CID 22524348
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162866214

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid?
The IUPAC name of 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid (CID 162928915) is 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid?
The InChIKey is OFTJCIKSBFGRPM-DRDKAZGBSA-N. The full InChI is InChI=1S/C14H18O10/c1-21-6-3-5(12(18)19)4-7(22-2)11(6)23-14-10(17)8(15)9(16)13(20)24-14/h3-4,8-10,13-17,20H,1-2H3,(H,18,19)/t8-,9-,10-,13-,14-/m1/s1.
What are the key properties of 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid?
3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid has a molecular weight of 346.29 g/mol, XLogP of -1.46, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 162928915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).