[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C15H18O8 — CID 14158116

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+
InChIKeyDSNCQKUYZOSARM-ZZXKWVIFSA-N
MW326.30 g/mol
LogP-1.25
Rot. Bonds4

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 14158116) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID14158116
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+
InChIKeyDSNCQKUYZOSARM-ZZXKWVIFSA-N
XLogP-1.25
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 14158116) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is DSNCQKUYZOSARM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 326.30 g/mol, XLogP of -1.25, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 14158116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).