methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C27H34O14 — CID 131751686

IUPACmethyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+
InChIKeyDKRXODJAISNRGA-CAOOACKPSA-N
MW582.56 g/mol
LogP-0.80
Rot. Bonds11

About methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 131751686) has the molecular formula C27H34O14 and a molecular weight of 582.56 g/mol. Its IUPAC name is methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID131751686
Molecular FormulaC27H34O14
Molecular Weight582.56 g/mol
Exact Mass582.19
IUPAC Namemethyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+
InChIKeyDKRXODJAISNRGA-CAOOACKPSA-N
XLogP-0.80
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The IUPAC name of methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 131751686) is methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCc1ccc(O)cc1.
What is the InChIKey of methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The InChIKey is DKRXODJAISNRGA-CAOOACKPSA-N. The full InChI is InChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+.
What are the key properties of methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 582.56 g/mol, XLogP of -0.80, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 131751686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).