[3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate

C14H20O4 — CID 175116030

IUPAC[3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate
SMILESO=COC1(CC2CCCCC2)CCC23OC2(C1)O3
InChIInChI=1S/C14H20O4/c15-10-16-12(8-11-4-2-1-3-5-11)6-7-13-14(9-12,17-13)18-13/h10-11H,1-9H2
InChIKeyADHYAGAUDPXPGO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.51
Rot. Bonds4

About [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate

[3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate (PubChem CID 175116030) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate.

Molecular Properties

Compound Name[3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate
PubChem CID175116030
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate
SMILESO=COC1(CC2CCCCC2)CCC23OC2(C1)O3
InChIInChI=1S/C14H20O4/c15-10-16-12(8-11-4-2-1-3-5-11)6-7-13-14(9-12,17-13)18-13/h10-11H,1-9H2
InChIKeyADHYAGAUDPXPGO-UHFFFAOYSA-N
XLogP2.51
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate?
The IUPAC name of [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate (CID 175116030) is [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate.
What is the SMILES notation for [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate?
The canonical SMILES for [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate is O=COC1(CC2CCCCC2)CCC23OC2(C1)O3.
What is the InChIKey of [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate?
The InChIKey is ADHYAGAUDPXPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-10-16-12(8-11-4-2-1-3-5-11)6-7-13-14(9-12,17-13)18-13/h10-11H,1-9H2.
What are the key properties of [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate?
[3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate has a molecular weight of 252.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylmethyl)-7,8-dioxatricyclo[4.1.1.01,6]octan-3-yl] formate is sourced from PubChem (CID 175116030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).