[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate

C24H28O10 — CID 102405970

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H28O10/c1-14(25)30-13-21-23(32-16(3)27)24(33-17(4)28)22(31-15(2)26)20(34-21)12-19(29)11-10-18-8-6-5-7-9-18/h5-11,20-24H,12-13H2,1-4H3/b11-10+/t20-,21+,22-,23+,24+/m0/s1
InChIKeyOWQKUTQPFIFHIJ-SEZSGAEOSA-N
MW476.48 g/mol
LogP1.78
Rot. Bonds9

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 102405970) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate
PubChem CID102405970
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H28O10/c1-14(25)30-13-21-23(32-16(3)27)24(33-17(4)28)22(31-15(2)26)20(34-21)12-19(29)11-10-18-8-6-5-7-9-18/h5-11,20-24H,12-13H2,1-4H3/b11-10+/t20-,21+,22-,23+,24+/m0/s1
InChIKeyOWQKUTQPFIFHIJ-SEZSGAEOSA-N
XLogP1.78
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl 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,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate (CID 102405970) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is OWQKUTQPFIFHIJ-SEZSGAEOSA-N. The full InChI is InChI=1S/C24H28O10/c1-14(25)30-13-21-23(32-16(3)27)24(33-17(4)28)22(31-15(2)26)20(34-21)12-19(29)11-10-18-8-6-5-7-9-18/h5-11,20-24H,12-13H2,1-4H3/b11-10+/t20-,21+,22-,23+,24+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 476.48 g/mol, XLogP of 1.78, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102405970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).