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

C26H32O12 — CID 102405972

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C26H32O12/c1-14(27)34-13-23-25(36-16(3)29)26(37-17(4)30)24(35-15(2)28)22(38-23)12-19(31)9-7-18-8-10-20(32-5)21(11-18)33-6/h7-11,22-26H,12-13H2,1-6H3/b9-7+/t22-,23+,24-,25+,26+/m0/s1
InChIKeyCQWULWJFLMNGEK-CVEQTENHSA-N
MW536.53 g/mol
LogP1.80
Rot. Bonds11

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 102405972) has the molecular formula C26H32O12 and a molecular weight of 536.53 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
PubChem CID102405972
Molecular FormulaC26H32O12
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C26H32O12/c1-14(27)34-13-23-25(36-16(3)29)26(37-17(4)30)24(35-15(2)28)22(38-23)12-19(31)9-7-18-8-10-20(32-5)21(11-18)33-6/h7-11,22-26H,12-13H2,1-6H3/b9-7+/t22-,23+,24-,25+,26+/m0/s1
InChIKeyCQWULWJFLMNGEK-CVEQTENHSA-N
XLogP1.80
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 51.80
H-Bond Donors ≤ 50
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'}

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-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

Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(6-methoxynaphthalen-2-yl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712659
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405976
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124745245
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxan-2-yl]methyl acetate
CID 40831682
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 127029397
(E)-4-(3,4-dimethoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
CID 45268031
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (CID 102405972) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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)cc1OC.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is CQWULWJFLMNGEK-CVEQTENHSA-N. The full InChI is InChI=1S/C26H32O12/c1-14(27)34-13-23-25(36-16(3)29)26(37-17(4)30)24(35-15(2)28)22(38-23)12-19(31)9-7-18-8-10-20(32-5)21(11-18)33-6/h7-11,22-26H,12-13H2,1-6H3/b9-7+/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-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 536.53 g/mol, XLogP of 1.80, 11 rotatable bonds, 0 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-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102405972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).