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

C27H34O13 — CID 127027246

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate
SMILESCOc1cc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC
InChIInChI=1S/C27H34O13/c1-14(28)36-13-23-26(38-16(3)30)27(39-17(4)31)25(37-15(2)29)22(40-23)12-19(32)9-8-18-10-20(33-5)24(35-7)21(11-18)34-6/h8-11,22-23,25-27H,12-13H2,1-7H3/b9-8+/t22-,23+,25-,26+,27+/m0/s1
InChIKeyMCZPKJUMCZMTER-MNXHQEGDSA-N
MW566.56 g/mol
LogP1.81
Rot. Bonds12

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 127027246) has the molecular formula C27H34O13 and a molecular weight of 566.56 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-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-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate
PubChem CID127027246
Molecular FormulaC27H34O13
Molecular Weight566.56 g/mol
Exact Mass566.20
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate
SMILESCOc1cc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC
InChIInChI=1S/C27H34O13/c1-14(28)36-13-23-26(38-16(3)30)27(39-17(4)31)25(37-15(2)29)22(40-23)12-19(32)9-8-18-10-20(33-5)24(35-7)21(11-18)34-6/h8-11,22-23,25-27H,12-13H2,1-7H3/b9-8+/t22-,23+,25-,26+,27+/m0/s1
InChIKeyMCZPKJUMCZMTER-MNXHQEGDSA-N
XLogP1.81
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-(3,4,5-trimethoxyphenyl)but-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-(3,4,5-trimethoxyphenyl)but-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-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate (CID 127027246) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-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-(3,4,5-trimethoxyphenyl)but-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-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate is COc1cc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is MCZPKJUMCZMTER-MNXHQEGDSA-N. The full InChI is InChI=1S/C27H34O13/c1-14(28)36-13-23-26(38-16(3)30)27(39-17(4)31)25(37-15(2)29)22(40-23)12-19(32)9-8-18-10-20(33-5)24(35-7)21(11-18)34-6/h8-11,22-23,25-27H,12-13H2,1-7H3/b9-8+/t22-,23+,25-,26+,27+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 566.56 g/mol, XLogP of 1.81, 12 rotatable bonds, 0 hydrogen bond donors, and 13 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-(3,4,5-trimethoxyphenyl)but-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 127027246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).