(2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

C15H22O4 — CID 19422819

IUPAC(2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCC1CCCCC1COC(=O)C1CCC23OC2(C1)O3
InChIInChI=1S/C15H22O4/c1-10-4-2-3-5-12(10)9-17-13(16)11-6-7-14-15(8-11,18-14)19-14/h10-12H,2-9H2,1H3
InChIKeyFJPQSUYZCMZMDC-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.61
Rot. Bonds3

About (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

(2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (PubChem CID 19422819) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.

Molecular Properties

Compound Name(2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
PubChem CID19422819
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCC1CCCCC1COC(=O)C1CCC23OC2(C1)O3
InChIInChI=1S/C15H22O4/c1-10-4-2-3-5-12(10)9-17-13(16)11-6-7-14-15(8-11,18-14)19-14/h10-12H,2-9H2,1H3
InChIKeyFJPQSUYZCMZMDC-UHFFFAOYSA-N
XLogP2.61
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

UT-632
CID 16949
(4-Methyl-7-oxabicyclo(4.1.0)hept-3-yl)methyl 4-methyl-7-oxabicyclo(4.1.0)heptane-3-carboxylate
CID 61094
3-(4-(((4-(Butoxycarbonyl)-7-oxabicyclo(4.1.0)hept-3-yl)carbonyl)oxy)butyl) 4-butyl 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 243484
3-(2-(2-(((4-(Butoxycarbonyl)-7-oxabicyclo[4.1.0]hept-3-yl)carbonyl)oxy)ethoxy)ethyl) 4-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 243482
4-Methyl-4-(1-methylcyclohexyl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 17887797
4-[(1-Methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 17979928
Methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 18624307
4-Methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 18680294
7-Oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 19870718
2-(4-Methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 19883862
[3-Methyl-5-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)pentyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 20534249
1-(4-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 20669193

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The IUPAC name of (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (CID 19422819) is (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.
What is the SMILES notation for (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The canonical SMILES for (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is CC1CCCCC1COC(=O)C1CCC23OC2(C1)O3.
What is the InChIKey of (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The InChIKey is FJPQSUYZCMZMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-4-2-3-5-12(10)9-17-13(16)11-6-7-14-15(8-11,18-14)19-14/h10-12H,2-9H2,1H3.
What are the key properties of (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
(2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is sourced from PubChem (CID 19422819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).