6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H18O10 — CID 163073802

IUPAC6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1ccc(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C15H18O10/c1-22-7-4-3-6(5-8(7)23-2)14(21)25-15-11(18)9(16)10(17)12(24-15)13(19)20/h3-5,9-12,15-18H,1-2H3,(H,19,20)
InChIKeyQQHYYHJSWRVMAM-UHFFFAOYSA-N
MW358.30 g/mol
LogP-1.25
Rot. Bonds5

About 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163073802) has the molecular formula C15H18O10 and a molecular weight of 358.30 g/mol. Its IUPAC name is 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163073802
Molecular FormulaC15H18O10
Molecular Weight358.30 g/mol
Exact Mass358.09
IUPAC Name6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1ccc(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C15H18O10/c1-22-7-4-3-6(5-8(7)23-2)14(21)25-15-11(18)9(16)10(17)12(24-15)13(19)20/h3-5,9-12,15-18H,1-2H3,(H,19,20)
InChIKeyQQHYYHJSWRVMAM-UHFFFAOYSA-N
XLogP-1.25
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
CID 102131542
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 90470547
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxane-2-carboxylic acid
CID 162801268
(2S,3S,4S,5R,6S)-6-[4-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381460
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
3,4-dimethoxybenzoic acid;methanol
CID 144580050
6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131834417

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163073802) is 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QQHYYHJSWRVMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O10/c1-22-7-4-3-6(5-8(7)23-2)14(21)25-15-11(18)9(16)10(17)12(24-15)13(19)20/h3-5,9-12,15-18H,1-2H3,(H,19,20).
What are the key properties of 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 358.30 g/mol, XLogP of -1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163073802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).