(3,4,5-triformyloxyphenyl) cyclohexanecarboxylate

C16H16O8 — CID 91583942

IUPAC(3,4,5-triformyloxyphenyl) cyclohexanecarboxylate
SMILESO=COc1cc(OC(=O)C2CCCCC2)cc(OC=O)c1OC=O
InChIInChI=1S/C16H16O8/c17-8-21-13-6-12(7-14(22-9-18)15(13)23-10-19)24-16(20)11-4-2-1-3-5-11/h6-11H,1-5H2
InChIKeyPHZFLKORPKBFFV-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.78
Rot. Bonds8

About (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate

(3,4,5-triformyloxyphenyl) cyclohexanecarboxylate (PubChem CID 91583942) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(3,4,5-triformyloxyphenyl) cyclohexanecarboxylate
PubChem CID91583942
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name(3,4,5-triformyloxyphenyl) cyclohexanecarboxylate
SMILESO=COc1cc(OC(=O)C2CCCCC2)cc(OC=O)c1OC=O
InChIInChI=1S/C16H16O8/c17-8-21-13-6-12(7-14(22-9-18)15(13)23-10-19)24-16(20)11-4-2-1-3-5-11/h6-11H,1-5H2
InChIKeyPHZFLKORPKBFFV-UHFFFAOYSA-N
XLogP1.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,5-diformyloxyphenyl) cyclopentanecarboxylate
CID 91352190
[2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate
CID 23158870
[2-(cyclopropanecarbonyloxy)-4,5-diformyloxyphenyl] cyclopropanecarboxylate
CID 91135350
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
hydron;phenyl cycloheptanecarboxylate
CID 174768034
(3-bromo-5-fluorophenyl) cyclohexanecarboxylate
CID 137371569
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
(3,5-diphenylphenyl) cyclopentanecarboxylate
CID 44572266
(2,4,6-trichlorophenyl) cyclopentanecarboxylate
CID 55335085
(4-formyl-2-methoxyphenyl) cyclohexanecarboxylate
CID 4504529
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate?
The IUPAC name of (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate (CID 91583942) is (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate.
What is the SMILES notation for (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate?
The canonical SMILES for (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate is O=COc1cc(OC(=O)C2CCCCC2)cc(OC=O)c1OC=O.
What is the InChIKey of (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate?
The InChIKey is PHZFLKORPKBFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8/c17-8-21-13-6-12(7-14(22-9-18)15(13)23-10-19)24-16(20)11-4-2-1-3-5-11/h6-11H,1-5H2.
What are the key properties of (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate?
(3,4,5-triformyloxyphenyl) cyclohexanecarboxylate has a molecular weight of 336.30 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triformyloxyphenyl) cyclohexanecarboxylate is sourced from PubChem (CID 91583942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).