[4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate

C28H31NO8 — CID 90699675

IUPAC[4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate
SMILESCCC(CC(c1ccc(OC(C)=O)cc1)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O)OC(C)=O
InChIInChI=1S/C28H31NO8/c1-6-22(35-17(3)30)15-25(20-7-11-23(12-8-20)36-18(4)31)26-16(2)27(33)29(28(26)34)21-9-13-24(14-10-21)37-19(5)32/h7-14,22,25,33-34H,6,15H2,1-5H3
InChIKeyMKLFCXHTQPIQPE-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.91
Rot. Bonds9

About [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate

[4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate (PubChem CID 90699675) has the molecular formula C28H31NO8 and a molecular weight of 509.56 g/mol. Its IUPAC name is [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate
PubChem CID90699675
Molecular FormulaC28H31NO8
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name[4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate
SMILESCCC(CC(c1ccc(OC(C)=O)cc1)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O)OC(C)=O
InChIInChI=1S/C28H31NO8/c1-6-22(35-17(3)30)15-25(20-7-11-23(12-8-20)36-18(4)31)26-16(2)27(33)29(28(26)34)21-9-13-24(14-10-21)37-19(5)32/h7-14,22,25,33-34H,6,15H2,1-5H3
InChIKeyMKLFCXHTQPIQPE-UHFFFAOYSA-N
XLogP4.91
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate?
The IUPAC name of [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate (CID 90699675) is [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate.
What is the SMILES notation for [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate?
The canonical SMILES for [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate is CCC(CC(c1ccc(OC(C)=O)cc1)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O)OC(C)=O.
What is the InChIKey of [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate?
The InChIKey is MKLFCXHTQPIQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO8/c1-6-22(35-17(3)30)15-25(20-7-11-23(12-8-20)36-18(4)31)26-16(2)27(33)29(28(26)34)21-9-13-24(14-10-21)37-19(5)32/h7-14,22,25,33-34H,6,15H2,1-5H3.
What are the key properties of [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate?
[4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate has a molecular weight of 509.56 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetyloxy-1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenyl] acetate is sourced from PubChem (CID 90699675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).