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

C25H30O12 — CID 127029140

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-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)ccc1O
InChIInChI=1S/C25H30O12/c1-13(26)33-12-22-24(35-15(3)28)25(36-16(4)29)23(34-14(2)27)21(37-22)11-18(30)8-6-17-7-9-19(31)20(10-17)32-5/h6-10,21-25,31H,11-12H2,1-5H3/b8-6+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyHSTQQDKFDXZFSM-KHVFQPLFSA-N
MW522.50 g/mol
LogP1.50
Rot. Bonds10

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 127029140) has the molecular formula C25H30O12 and a molecular weight of 522.50 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-hydroxy-3-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-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
PubChem CID127029140
Molecular FormulaC25H30O12
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-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)ccc1O
InChIInChI=1S/C25H30O12/c1-13(26)33-12-22-24(35-15(3)28)25(36-16(4)29)23(34-14(2)27)21(37-22)11-18(30)8-6-17-7-9-19(31)20(10-17)32-5/h6-10,21-25,31H,11-12H2,1-5H3/b8-6+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyHSTQQDKFDXZFSM-KHVFQPLFSA-N
XLogP1.50
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-hydroxy-3-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-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (CID 127029140) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-hydroxy-3-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-hydroxy-3-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-hydroxy-3-methoxyphenyl)-2-oxobut-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)ccc1O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is HSTQQDKFDXZFSM-KHVFQPLFSA-N. The full InChI is InChI=1S/C25H30O12/c1-13(26)33-12-22-24(35-15(3)28)25(36-16(4)29)23(34-14(2)27)21(37-22)11-18(30)8-6-17-7-9-19(31)20(10-17)32-5/h6-10,21-25,31H,11-12H2,1-5H3/b8-6+/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-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 522.50 g/mol, XLogP of 1.50, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 127029140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).