[2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate

C25H30O8 — CID 23158870

IUPAC[2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate
SMILESO=COc1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1OC(=O)C1CCCC1
InChIInChI=1S/C25H30O8/c26-15-30-19-13-14-20(31-23(27)16-7-1-2-8-16)22(33-25(29)18-11-5-6-12-18)21(19)32-24(28)17-9-3-4-10-17/h13-18H,1-12H2
InChIKeyZUGKCIBGERWGKW-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.51
Rot. Bonds8

About [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate

[2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate (PubChem CID 23158870) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate
PubChem CID23158870
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name[2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate
SMILESO=COc1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1OC(=O)C1CCCC1
InChIInChI=1S/C25H30O8/c26-15-30-19-13-14-20(31-23(27)16-7-1-2-8-16)22(33-25(29)18-11-5-6-12-18)21(19)32-24(28)17-9-3-4-10-17/h13-18H,1-12H2
InChIKeyZUGKCIBGERWGKW-UHFFFAOYSA-N
XLogP4.51
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate?
The IUPAC name of [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate (CID 23158870) is [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate.
What is the SMILES notation for [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate?
The canonical SMILES for [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate is O=COc1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1OC(=O)C1CCCC1.
What is the InChIKey of [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate?
The InChIKey is ZUGKCIBGERWGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8/c26-15-30-19-13-14-20(31-23(27)16-7-1-2-8-16)22(33-25(29)18-11-5-6-12-18)21(19)32-24(28)17-9-3-4-10-17/h13-18H,1-12H2.
What are the key properties of [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate?
[2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate is sourced from PubChem (CID 23158870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).