methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate

C25H34O10 — CID 144652759

IUPACmethyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(/C=C/C[C@@H]2C[C@@H](O)[C@H](O)CO2)ccc1/C=C/C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H34O10/c1-33-25(32)17-10-14(4-2-6-16-11-18(27)19(28)13-34-16)8-9-15(17)5-3-7-20-22(29)24(31)23(30)21(12-26)35-20/h2-5,8-10,16,18-24,26-31H,6-7,11-13H2,1H3/b4-2+,5-3+/t16-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyPCTIMPQHRYRZDI-FNWNLMMLSA-N
MW494.54 g/mol
LogP-0.37
Rot. Bonds8

About methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate

methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate (PubChem CID 144652759) has the molecular formula C25H34O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate
PubChem CID144652759
Molecular FormulaC25H34O10
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Namemethyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(/C=C/C[C@@H]2C[C@@H](O)[C@H](O)CO2)ccc1/C=C/C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H34O10/c1-33-25(32)17-10-14(4-2-6-16-11-18(27)19(28)13-34-16)8-9-15(17)5-3-7-20-22(29)24(31)23(30)21(12-26)35-20/h2-5,8-10,16,18-24,26-31H,6-7,11-13H2,1H3/b4-2+,5-3+/t16-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyPCTIMPQHRYRZDI-FNWNLMMLSA-N
XLogP-0.37
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate?
The IUPAC name of methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate (CID 144652759) is methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate?
The canonical SMILES for methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate is COC(=O)c1cc(/C=C/C[C@@H]2C[C@@H](O)[C@H](O)CO2)ccc1/C=C/C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate?
The InChIKey is PCTIMPQHRYRZDI-FNWNLMMLSA-N. The full InChI is InChI=1S/C25H34O10/c1-33-25(32)17-10-14(4-2-6-16-11-18(27)19(28)13-34-16)8-9-15(17)5-3-7-20-22(29)24(31)23(30)21(12-26)35-20/h2-5,8-10,16,18-24,26-31H,6-7,11-13H2,1H3/b4-2+,5-3+/t16-,18-,19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate?
methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate has a molecular weight of 494.54 g/mol, XLogP of -0.37, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[(2R,4R,5R)-4,5-dihydroxyoxan-2-yl]prop-1-enyl]-2-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 144652759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).