methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C14H18O8 — CID 46837659

IUPACmethyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C14H18O8/c1-20-13(19)7-3-2-4-8(5-7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10-,11+,12+,14+/m1/s1
InChIKeyRDPGEODUWQEQAR-JLDUMIBSSA-N
MW314.29 g/mol
LogP-1.35
Rot. Bonds4

About methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 46837659) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID46837659
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Namemethyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C14H18O8/c1-20-13(19)7-3-2-4-8(5-7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10-,11+,12+,14+/m1/s1
InChIKeyRDPGEODUWQEQAR-JLDUMIBSSA-N
XLogP-1.35
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 46837659) is methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is COC(=O)c1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is RDPGEODUWQEQAR-JLDUMIBSSA-N. The full InChI is InChI=1S/C14H18O8/c1-20-13(19)7-3-2-4-8(5-7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10-,11+,12+,14+/m1/s1.
What are the key properties of methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 314.29 g/mol, XLogP of -1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 46837659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).