[(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate

C23H26O7 — CID 162820307

IUPAC[(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](/C=C/c2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O
InChIInChI=1S/C23H26O7/c1-15(24)27-21-14-19(13-18-9-6-10-22(26)30-18)29-20(23(21)28-16(2)25)12-11-17-7-4-3-5-8-17/h3-8,10-12,18-21,23H,9,13-14H2,1-2H3/b12-11+/t18-,19-,20-,21-,23-/m1/s1
InChIKeyDNLFPYLWKUTPFH-GJFJUKHVSA-N
MW414.45 g/mol
LogP2.98
Rot. Bonds6

About [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate

[(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate (PubChem CID 162820307) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate
PubChem CID162820307
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name[(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](/C=C/c2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O
InChIInChI=1S/C23H26O7/c1-15(24)27-21-14-19(13-18-9-6-10-22(26)30-18)29-20(23(21)28-16(2)25)12-11-17-7-4-3-5-8-17/h3-8,10-12,18-21,23H,9,13-14H2,1-2H3/b12-11+/t18-,19-,20-,21-,23-/m1/s1
InChIKeyDNLFPYLWKUTPFH-GJFJUKHVSA-N
XLogP2.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate 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 [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate (CID 162820307) is [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](/C=C/c2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate?
The InChIKey is DNLFPYLWKUTPFH-GJFJUKHVSA-N. The full InChI is InChI=1S/C23H26O7/c1-15(24)27-21-14-19(13-18-9-6-10-22(26)30-18)29-20(23(21)28-16(2)25)12-11-17-7-4-3-5-8-17/h3-8,10-12,18-21,23H,9,13-14H2,1-2H3/b12-11+/t18-,19-,20-,21-,23-/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate?
[(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate has a molecular weight of 414.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3-acetyloxy-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-2-[(E)-2-phenylethenyl]oxan-4-yl] acetate is sourced from PubChem (CID 162820307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).