[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate

C28H41NO9 — CID 91031249

IUPAC[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate
SMILESCCCCC(CC(C)(C)OCCC(C)(C)OC)C(=O)Oc1ccc(COC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C28H41NO9/c1-7-8-9-21(18-28(4,5)36-17-16-27(2,3)34-6)25(32)37-22-12-10-20(11-13-22)19-35-26(33)38-29-23(30)14-15-24(29)31/h10-15,21,30-31H,7-9,16-19H2,1-6H3
InChIKeyARDVAKAQQCMIDR-UHFFFAOYSA-N
MW535.63 g/mol
LogP5.38
Rot. Bonds15

About [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate

[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate (PubChem CID 91031249) has the molecular formula C28H41NO9 and a molecular weight of 535.63 g/mol. Its IUPAC name is [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate.

Molecular Properties

Compound Name[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate
PubChem CID91031249
Molecular FormulaC28H41NO9
Molecular Weight535.63 g/mol
Exact Mass535.28
IUPAC Name[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate
SMILESCCCCC(CC(C)(C)OCCC(C)(C)OC)C(=O)Oc1ccc(COC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C28H41NO9/c1-7-8-9-21(18-28(4,5)36-17-16-27(2,3)34-6)25(32)37-22-12-10-20(11-13-22)19-35-26(33)38-29-23(30)14-15-24(29)31/h10-15,21,30-31H,7-9,16-19H2,1-6H3
InChIKeyARDVAKAQQCMIDR-UHFFFAOYSA-N
XLogP5.38
TPSA125.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.38
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] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate
CID 91499395
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
CID 143947780
(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 123239820
(2,5-dihydroxypyrrol-1-yl) (4-methylphenyl)methyl carbonate
CID 91471476
(4-chlorophenyl)methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 91241463
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584
(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate
CID 91213174
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
[4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate
CID 90870852
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
phenyl 2-ethylhexanoate
CID 11106897

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate?
The IUPAC name of [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate (CID 91031249) is [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate.
What is the SMILES notation for [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate?
The canonical SMILES for [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate is CCCCC(CC(C)(C)OCCC(C)(C)OC)C(=O)Oc1ccc(COC(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate?
The InChIKey is ARDVAKAQQCMIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO9/c1-7-8-9-21(18-28(4,5)36-17-16-27(2,3)34-6)25(32)37-22-12-10-20(11-13-22)19-35-26(33)38-29-23(30)14-15-24(29)31/h10-15,21,30-31H,7-9,16-19H2,1-6H3.
What are the key properties of [4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate?
[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate has a molecular weight of 535.63 g/mol, XLogP of 5.38, 15 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] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate is sourced from PubChem (CID 91031249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).