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

C25H30O11 — CID 102405971

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
SMILESCOc1ccc(/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)cc1
InChIInChI=1S/C25H30O11/c1-14(26)32-13-22-24(34-16(3)28)25(35-17(4)29)23(33-15(2)27)21(36-22)12-19(30)9-6-18-7-10-20(31-5)11-8-18/h6-11,21-25H,12-13H2,1-5H3/b9-6+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyGMPVXFPCCQBFFR-IDIKFMJHSA-N
MW506.50 g/mol
LogP1.79
Rot. Bonds10

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 102405971) has the molecular formula C25H30O11 and a molecular weight of 506.50 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
PubChem CID102405971
Molecular FormulaC25H30O11
Molecular Weight506.50 g/mol
Exact Mass506.18
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
SMILESCOc1ccc(/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)cc1
InChIInChI=1S/C25H30O11/c1-14(26)32-13-22-24(34-16(3)28)25(35-17(4)29)23(33-15(2)27)21(36-22)12-19(30)9-6-18-7-10-20(31-5)11-8-18/h6-11,21-25H,12-13H2,1-5H3/b9-6+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyGMPVXFPCCQBFFR-IDIKFMJHSA-N
XLogP1.79
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (CID 102405971) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is COc1ccc(/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)cc1.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is GMPVXFPCCQBFFR-IDIKFMJHSA-N. The full InChI is InChI=1S/C25H30O11/c1-14(26)32-13-22-24(34-16(3)28)25(35-17(4)29)23(33-15(2)27)21(36-22)12-19(30)9-6-18-7-10-20(31-5)11-8-18/h6-11,21-25H,12-13H2,1-5H3/b9-6+/t21-,22+,23-,24+,25+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 506.50 g/mol, XLogP of 1.79, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102405971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).