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

C26H32O11 — CID 127029399

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
SMILESCCOc1ccc(/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/C26H32O11/c1-6-32-21-11-8-19(9-12-21)7-10-20(31)13-22-24(34-16(3)28)26(36-18(5)30)25(35-17(4)29)23(37-22)14-33-15(2)27/h7-12,22-26H,6,13-14H2,1-5H3/b10-7+/t22-,23+,24-,25+,26+/m0/s1
InChIKeyRVSNFSQBEVLLPV-LKICWMQKSA-N
MW520.53 g/mol
LogP2.18
Rot. Bonds11

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 127029399) has the molecular formula C26H32O11 and a molecular weight of 520.53 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-ethoxyphenyl)-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-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
PubChem CID127029399
Molecular FormulaC26H32O11
Molecular Weight520.53 g/mol
Exact Mass520.19
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
SMILESCCOc1ccc(/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/C26H32O11/c1-6-32-21-11-8-19(9-12-21)7-10-20(31)13-22-24(34-16(3)28)26(36-18(5)30)25(35-17(4)29)23(37-22)14-33-15(2)27/h7-12,22-26H,6,13-14H2,1-5H3/b10-7+/t22-,23+,24-,25+,26+/m0/s1
InChIKeyRVSNFSQBEVLLPV-LKICWMQKSA-N
XLogP2.18
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 52.18
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-ethoxyphenyl)-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-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (CID 127029399) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is CCOc1ccc(/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-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is RVSNFSQBEVLLPV-LKICWMQKSA-N. The full InChI is InChI=1S/C26H32O11/c1-6-32-21-11-8-19(9-12-21)7-10-20(31)13-22-24(34-16(3)28)26(36-18(5)30)25(35-17(4)29)23(37-22)14-33-15(2)27/h7-12,22-26H,6,13-14H2,1-5H3/b10-7+/t22-,23+,24-,25+,26+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 520.53 g/mol, XLogP of 2.18, 11 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-ethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 127029399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).