[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate

C18H24O8 — CID 132526033

IUPAC[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate
SMILESC/C(=C\COC(=O)c1ccccc1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H24O8/c1-11(7-8-24-17(23)12-5-3-2-4-6-12)10-25-18-16(22)15(21)14(20)13(9-19)26-18/h2-7,13-16,18-22H,8-10H2,1H3/b11-7+/t13-,14-,15+,16-,18-/m1/s1
InChIKeyRKGXITCTNQJXRZ-NBXQZZMVSA-N
MW368.38 g/mol
LogP-0.39
Rot. Bonds7

About [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate

[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate (PubChem CID 132526033) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate
PubChem CID132526033
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate
SMILESC/C(=C\COC(=O)c1ccccc1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H24O8/c1-11(7-8-24-17(23)12-5-3-2-4-6-12)10-25-18-16(22)15(21)14(20)13(9-19)26-18/h2-7,13-16,18-22H,8-10H2,1H3/b11-7+/t13-,14-,15+,16-,18-/m1/s1
InChIKeyRKGXITCTNQJXRZ-NBXQZZMVSA-N
XLogP-0.39
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate?
The IUPAC name of [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate (CID 132526033) is [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate.
What is the SMILES notation for [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate?
The canonical SMILES for [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate is C/C(=C\COC(=O)c1ccccc1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate?
The InChIKey is RKGXITCTNQJXRZ-NBXQZZMVSA-N. The full InChI is InChI=1S/C18H24O8/c1-11(7-8-24-17(23)12-5-3-2-4-6-12)10-25-18-16(22)15(21)14(20)13(9-19)26-18/h2-7,13-16,18-22H,8-10H2,1H3/b11-7+/t13-,14-,15+,16-,18-/m1/s1.
What are the key properties of [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate?
[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate has a molecular weight of 368.38 g/mol, XLogP of -0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] benzoate is sourced from PubChem (CID 132526033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).