methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

C14H20O4 — CID 87200807

IUPACmethyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCOC(=O)C1(C2CCCCC2)CCC23OC2(C1)O3
InChIInChI=1S/C14H20O4/c1-16-11(15)12(10-5-3-2-4-6-10)7-8-13-14(9-12,17-13)18-13/h10H,2-9H2,1H3
InChIKeyZECQYAZZMVGMPF-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.36
Rot. Bonds2

About methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (PubChem CID 87200807) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
PubChem CID87200807
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCOC(=O)C1(C2CCCCC2)CCC23OC2(C1)O3
InChIInChI=1S/C14H20O4/c1-16-11(15)12(10-5-3-2-4-6-10)7-8-13-14(9-12,17-13)18-13/h10H,2-9H2,1H3
InChIKeyZECQYAZZMVGMPF-UHFFFAOYSA-N
XLogP2.36
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.36
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

4-Methyl-4-(1-methylcyclohexyl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 17887797
5-Methyl-5-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 17961198
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
(2-Methylcyclohexyl)methyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 19422819
7-Oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 19870718
2-(Cyclohexylmethyl)-4,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3,3-dicarboxylic acid
CID 21248683
2-Methyl-2-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 21751905
3-(7-Oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 21964792
(2-Methylcyclohexyl) 4-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 22044374
3-[(4-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 22065566

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (CID 87200807) is methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is COC(=O)C1(C2CCCCC2)CCC23OC2(C1)O3.
What is the InChIKey of methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The InChIKey is ZECQYAZZMVGMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-16-11(15)12(10-5-3-2-4-6-10)7-8-13-14(9-12,17-13)18-13/h10H,2-9H2,1H3.
What are the key properties of methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is sourced from PubChem (CID 87200807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).