[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate

C36H40O15 — CID 44559611

IUPAC[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate
SMILESC=C(C)C(Cc1c(OC(C)=O)c(Cc2c(OC)c(C)c(OC(C)=O)c(C(C)=O)c2OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O)OC(C)=O
InChIInChI=1S/C36H40O15/c1-15(2)28(46-19(6)39)14-27-33(48-21(8)41)26(35(50-23(10)43)30(18(5)38)36(27)51-24(11)44)13-25-31(45-12)16(3)32(47-20(7)40)29(17(4)37)34(25)49-22(9)42/h28H,1,13-14H2,2-12H3
InChIKeyKCWUIIFHMXCXMG-UHFFFAOYSA-N
MW712.70 g/mol
LogP4.68
Rot. Bonds14

About [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate

[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate (PubChem CID 44559611) has the molecular formula C36H40O15 and a molecular weight of 712.70 g/mol. Its IUPAC name is [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate.

Molecular Properties

Compound Name[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate
PubChem CID44559611
Molecular FormulaC36H40O15
Molecular Weight712.70 g/mol
Exact Mass712.24
IUPAC Name[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate
SMILESC=C(C)C(Cc1c(OC(C)=O)c(Cc2c(OC)c(C)c(OC(C)=O)c(C(C)=O)c2OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O)OC(C)=O
InChIInChI=1S/C36H40O15/c1-15(2)28(46-19(6)39)14-27-33(48-21(8)41)26(35(50-23(10)43)30(18(5)38)36(27)51-24(11)44)13-25-31(45-12)16(3)32(47-20(7)40)29(17(4)37)34(25)49-22(9)42/h28H,1,13-14H2,2-12H3
InChIKeyKCWUIIFHMXCXMG-UHFFFAOYSA-N
XLogP4.68
TPSA201.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.70
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate?
The IUPAC name of [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate (CID 44559611) is [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate.
What is the SMILES notation for [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate?
The canonical SMILES for [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate is C=C(C)C(Cc1c(OC(C)=O)c(Cc2c(OC)c(C)c(OC(C)=O)c(C(C)=O)c2OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O)OC(C)=O.
What is the InChIKey of [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate?
The InChIKey is KCWUIIFHMXCXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O15/c1-15(2)28(46-19(6)39)14-27-33(48-21(8)41)26(35(50-23(10)43)30(18(5)38)36(27)51-24(11)44)13-25-31(45-12)16(3)32(47-20(7)40)29(17(4)37)34(25)49-22(9)42/h28H,1,13-14H2,2-12H3.
What are the key properties of [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate?
[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate has a molecular weight of 712.70 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate is sourced from PubChem (CID 44559611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).