3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid

C15H20O9 — CID 134194786

IUPAC3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CO)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20O9/c1-6-10(17)11(18)12(19)15(23-6)24-13-8(5-16)3-7(14(20)21)4-9(13)22-2/h3-4,6,10-12,15-19H,5H2,1-2H3,(H,20,21)/t6-,10-,11+,12+,15-/m0/s1
InChIKeyHWRPZWZXRXPLIF-ALMGUZSWSA-N
MW344.32 g/mol
LogP-0.91
Rot. Bonds5

About 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid

3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid (PubChem CID 134194786) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid
PubChem CID134194786
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CO)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20O9/c1-6-10(17)11(18)12(19)15(23-6)24-13-8(5-16)3-7(14(20)21)4-9(13)22-2/h3-4,6,10-12,15-19H,5H2,1-2H3,(H,20,21)/t6-,10-,11+,12+,15-/m0/s1
InChIKeyHWRPZWZXRXPLIF-ALMGUZSWSA-N
XLogP-0.91
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-dimethoxy-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzoic acid
CID 162928915
3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
CID 89081793
3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid
CID 162891534
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
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate
CID 163014249
2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
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-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
1,2,3,6-tetramethoxy-7-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162997714
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid?
The IUPAC name of 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid (CID 134194786) is 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid is COc1cc(C(=O)O)cc(CO)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid?
The InChIKey is HWRPZWZXRXPLIF-ALMGUZSWSA-N. The full InChI is InChI=1S/C15H20O9/c1-6-10(17)11(18)12(19)15(23-6)24-13-8(5-16)3-7(14(20)21)4-9(13)22-2/h3-4,6,10-12,15-19H,5H2,1-2H3,(H,20,21)/t6-,10-,11+,12+,15-/m0/s1.
What are the key properties of 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid?
3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid has a molecular weight of 344.32 g/mol, XLogP of -0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 134194786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).