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

C14H18O9 — CID 14132337

IUPAC3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1
InChIKeyJYFOSWJYZIVJPO-YGEZULPYSA-N
MW330.29 g/mol
LogP-1.43
Rot. Bonds5

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

3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 14132337) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID14132337
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1
InChIKeyJYFOSWJYZIVJPO-YGEZULPYSA-N
XLogP-1.43
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
CID 147428342
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 14132337) is 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is JYFOSWJYZIVJPO-YGEZULPYSA-N. The full InChI is InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1.
What are the key properties of 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 330.29 g/mol, XLogP of -1.43, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 14132337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).