3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid

C14H18O9 — CID 162891534

IUPAC3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O9/c1-20-8-3-6(13(18)19)4-9(21-2)12(8)23-14-11(17)10(16)7(15)5-22-14/h3-4,7,10-11,14-17H,5H2,1-2H3,(H,18,19)/t7-,10-,11+,14+/m0/s1
InChIKeyJSQBDDYDFTZJQM-DWBRFPOHSA-N
MW330.29 g/mol
LogP-0.78
Rot. Bonds5

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

3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid (PubChem CID 162891534) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid
PubChem CID162891534
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O9/c1-20-8-3-6(13(18)19)4-9(21-2)12(8)23-14-11(17)10(16)7(15)5-22-14/h3-4,7,10-11,14-17H,5H2,1-2H3,(H,18,19)/t7-,10-,11+,14+/m0/s1
InChIKeyJSQBDDYDFTZJQM-DWBRFPOHSA-N
XLogP-0.78
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid?
The IUPAC name of 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid (CID 162891534) is 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid?
The InChIKey is JSQBDDYDFTZJQM-DWBRFPOHSA-N. The full InChI is InChI=1S/C14H18O9/c1-20-8-3-6(13(18)19)4-9(21-2)12(8)23-14-11(17)10(16)7(15)5-22-14/h3-4,7,10-11,14-17H,5H2,1-2H3,(H,18,19)/t7-,10-,11+,14+/m0/s1.
What are the key properties of 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid?
3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid has a molecular weight of 330.29 g/mol, XLogP of -0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 162891534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).