(2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one

C25H32O7 — CID 50901726

IUPAC(2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one
SMILESCOCO[C@@H]1[C@@H](/C=C/c2ccccc2)O[C@@H](C/C=C/[C@H]2CC=CC(=O)O2)C[C@H]1OCOC
InChIInChI=1S/C25H32O7/c1-27-17-29-23-16-21(12-6-10-20-11-7-13-24(26)32-20)31-22(25(23)30-18-28-2)15-14-19-8-4-3-5-9-19/h3-10,13-15,20-23,25H,11-12,16-18H2,1-2H3/b10-6+,15-14+/t20-,21-,22+,23+,25+/m0/s1
InChIKeyKWZGFUMGYNKHDV-AIZKODKSSA-N
MW444.52 g/mol
LogP3.65
Rot. Bonds11

About (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 50901726) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one
PubChem CID50901726
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name(2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one
SMILESCOCO[C@@H]1[C@@H](/C=C/c2ccccc2)O[C@@H](C/C=C/[C@H]2CC=CC(=O)O2)C[C@H]1OCOC
InChIInChI=1S/C25H32O7/c1-27-17-29-23-16-21(12-6-10-20-11-7-13-24(26)32-20)31-22(25(23)30-18-28-2)15-14-19-8-4-3-5-9-19/h3-10,13-15,20-23,25H,11-12,16-18H2,1-2H3/b10-6+,15-14+/t20-,21-,22+,23+,25+/m0/s1
InChIKeyKWZGFUMGYNKHDV-AIZKODKSSA-N
XLogP3.65
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one (CID 50901726) is (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one is COCO[C@@H]1[C@@H](/C=C/c2ccccc2)O[C@@H](C/C=C/[C@H]2CC=CC(=O)O2)C[C@H]1OCOC.
What is the InChIKey of (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is KWZGFUMGYNKHDV-AIZKODKSSA-N. The full InChI is InChI=1S/C25H32O7/c1-27-17-29-23-16-21(12-6-10-20-11-7-13-24(26)32-20)31-22(25(23)30-18-28-2)15-14-19-8-4-3-5-9-19/h3-10,13-15,20-23,25H,11-12,16-18H2,1-2H3/b10-6+,15-14+/t20-,21-,22+,23+,25+/m0/s1.
What are the key properties of (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 444.52 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-3-[(2S,4R,5S,6R)-4,5-bis(methoxymethoxy)-6-[(E)-2-phenylethenyl]oxan-2-yl]prop-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 50901726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).