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

C15H22O4 — CID 175182796

IUPAC(2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCC1CCCCC1OC(=O)C1(C)CCC23OC2(C1)O3
InChIInChI=1S/C15H22O4/c1-10-5-3-4-6-11(10)17-12(16)13(2)7-8-14-15(9-13,18-14)19-14/h10-11H,3-9H2,1-2H3
InChIKeyHHRXAISONGFQQI-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.75
Rot. Bonds2

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

(2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (PubChem CID 175182796) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
PubChem CID175182796
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCC1CCCCC1OC(=O)C1(C)CCC23OC2(C1)O3
InChIInChI=1S/C15H22O4/c1-10-5-3-4-6-11(10)17-12(16)13(2)7-8-14-15(9-13,18-14)19-14/h10-11H,3-9H2,1-2H3
InChIKeyHHRXAISONGFQQI-UHFFFAOYSA-N
XLogP2.75
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 174442779
(2-methylcyclohexyl) 4-ethylpiperidine-4-carboxylate
CID 55179314
(2-methylcyclohexyl) carbamate
CID 45090963
(2-methylcyclohexyl) 1-(aminomethyl)cyclobutane-1-carboxylate
CID 115446210
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
(2-methylcyclohexyl) 4-(aminomethyl)oxane-4-carboxylate
CID 115440228
methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 87200807
(2-methylcyclohexyl) methylsulfanylformate
CID 162486245
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
(2-methylcyclohexyl) propanoate
CID 546179
[(1S,2S)-2-methylcyclohexyl] (2R)-2-aminopropanoate
CID 70403752
(2-methylcyclohexyl) piperidine-4-carboxylate
CID 61277227

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The IUPAC name of (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (CID 175182796) is (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.
What is the SMILES notation for (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The canonical SMILES for (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is CC1CCCCC1OC(=O)C1(C)CCC23OC2(C1)O3.
What is the InChIKey of (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The InChIKey is HHRXAISONGFQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-5-3-4-6-11(10)17-12(16)13(2)7-8-14-15(9-13,18-14)19-14/h10-11H,3-9H2,1-2H3.
What are the key properties of (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
(2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is sourced from PubChem (CID 175182796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).