[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate

C27H39NO9 — CID 91499395

IUPAC[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate
SMILESCCC(C)(CCOC(C)(C)CCC(C)C(=O)Oc1ccc(COC(=O)On2c(O)ccc2O)cc1)OC
InChIInChI=1S/C27H39NO9/c1-7-27(5,33-6)16-17-35-26(3,4)15-14-19(2)24(31)36-21-10-8-20(9-11-21)18-34-25(32)37-28-22(29)12-13-23(28)30/h8-13,19,29-30H,7,14-18H2,1-6H3
InChIKeyZKXOFGHRXGQLGW-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.99
Rot. Bonds14

About [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate

[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate (PubChem CID 91499395) has the molecular formula C27H39NO9 and a molecular weight of 521.61 g/mol. Its IUPAC name is [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate.

Molecular Properties

Compound Name[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate
PubChem CID91499395
Molecular FormulaC27H39NO9
Molecular Weight521.61 g/mol
Exact Mass521.26
IUPAC Name[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate
SMILESCCC(C)(CCOC(C)(C)CCC(C)C(=O)Oc1ccc(COC(=O)On2c(O)ccc2O)cc1)OC
InChIInChI=1S/C27H39NO9/c1-7-27(5,33-6)16-17-35-26(3,4)15-14-19(2)24(31)36-21-10-8-20(9-11-21)18-34-25(32)37-28-22(29)12-13-23(28)30/h8-13,19,29-30H,7,14-18H2,1-6H3
InChIKeyZKXOFGHRXGQLGW-UHFFFAOYSA-N
XLogP4.99
TPSA125.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate
CID 91031249
(2,5-dihydroxypyrrol-1-yl) (4-methylphenyl)methyl carbonate
CID 91471476
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
CID 90124555
(4-chlorophenyl)methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 91241463
(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
CID 90930859
(2,5-dihydroxypyrrol-1-yl) 4-methoxy-2-methylbutanoate
CID 91162639
(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 123239820
(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate
CID 91213174
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
CID 143947780
(2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate
CID 123856430
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate?
The IUPAC name of [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate (CID 91499395) is [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate.
What is the SMILES notation for [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate?
The canonical SMILES for [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate is CCC(C)(CCOC(C)(C)CCC(C)C(=O)Oc1ccc(COC(=O)On2c(O)ccc2O)cc1)OC.
What is the InChIKey of [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate?
The InChIKey is ZKXOFGHRXGQLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO9/c1-7-27(5,33-6)16-17-35-26(3,4)15-14-19(2)24(31)36-21-10-8-20(9-11-21)18-34-25(32)37-28-22(29)12-13-23(28)30/h8-13,19,29-30H,7,14-18H2,1-6H3.
What are the key properties of [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate?
[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate has a molecular weight of 521.61 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate is sourced from PubChem (CID 91499395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).