3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid

C15H18O8 — CID 131838912

IUPAC3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid
SMILESO=C(O)C1OC(OCC2OC2c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C15H18O8/c16-9-10(17)13(14(19)20)23-15(11(9)18)21-6-8-12(22-8)7-4-2-1-3-5-7/h1-5,8-13,15-18H,6H2,(H,19,20)
InChIKeyGOMSMXROJXSLEY-UHFFFAOYSA-N
MW326.30 g/mol
LogP-0.96
Rot. Bonds5

About 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid (PubChem CID 131838912) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid
PubChem CID131838912
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid
SMILESO=C(O)C1OC(OCC2OC2c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C15H18O8/c16-9-10(17)13(14(19)20)23-15(11(9)18)21-6-8-12(22-8)7-4-2-1-3-5-7/h1-5,8-13,15-18H,6H2,(H,19,20)
InChIKeyGOMSMXROJXSLEY-UHFFFAOYSA-N
XLogP-0.96
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 163019120
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131837512
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118290191
(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170073095
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115072
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid (CID 131838912) is 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid is O=C(O)C1OC(OCC2OC2c2ccccc2)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid?
The InChIKey is GOMSMXROJXSLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c16-9-10(17)13(14(19)20)23-15(11(9)18)21-6-8-12(22-8)7-4-2-1-3-5-7/h1-5,8-13,15-18H,6H2,(H,19,20).
What are the key properties of 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 131838912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).