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

C38H44O15 — CID 44559613

IUPAC[2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] 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(=O)CCC)c1OC(C)=O)OC(C)=O
InChIInChI=1S/C38H44O15/c1-13-14-29(46)32-37(52-24(10)44)27(35(50-22(8)42)28(38(32)53-25(11)45)16-30(17(2)3)48-20(6)40)15-26-33(47-12)18(4)34(49-21(7)41)31(19(5)39)36(26)51-23(9)43/h30H,2,13-16H2,1,3-12H3
InChIKeyNWQFDEKCAYHPEZ-UHFFFAOYSA-N
MW740.75 g/mol
LogP5.46
Rot. Bonds16

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

[2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate (PubChem CID 44559613) has the molecular formula C38H44O15 and a molecular weight of 740.75 g/mol. Its IUPAC name is [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate
PubChem CID44559613
Molecular FormulaC38H44O15
Molecular Weight740.75 g/mol
Exact Mass740.27
IUPAC Name[2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] 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(=O)CCC)c1OC(C)=O)OC(C)=O
InChIInChI=1S/C38H44O15/c1-13-14-29(46)32-37(52-24(10)44)27(35(50-22(8)42)28(38(32)53-25(11)45)16-30(17(2)3)48-20(6)40)15-26-33(47-12)18(4)34(49-21(7)41)31(19(5)39)36(26)51-23(9)43/h30H,2,13-16H2,1,3-12H3
InChIKeyNWQFDEKCAYHPEZ-UHFFFAOYSA-N
XLogP5.46
TPSA201.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.75
LogP ≤ 55.46
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-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate?
The IUPAC name of [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate (CID 44559613) is [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate?
The canonical SMILES for [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] 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(=O)CCC)c1OC(C)=O)OC(C)=O.
What is the InChIKey of [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate?
The InChIKey is NWQFDEKCAYHPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O15/c1-13-14-29(46)32-37(52-24(10)44)27(35(50-22(8)42)28(38(32)53-25(11)45)16-30(17(2)3)48-20(6)40)15-26-33(47-12)18(4)34(49-21(7)41)31(19(5)39)36(26)51-23(9)43/h30H,2,13-16H2,1,3-12H3.
What are the key properties of [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate?
[2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate has a molecular weight of 740.75 g/mol, XLogP of 5.46, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate is sourced from PubChem (CID 44559613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).