[4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C22H32O6 — CID 134391793

IUPAC[4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC(COC(=O)C2CCC3CC2O3)CC1)C1CCC2OC2C1
InChIInChI=1S/C22H32O6/c23-21(15-5-8-18-20(9-15)28-18)25-11-13-1-3-14(4-2-13)12-26-22(24)17-7-6-16-10-19(17)27-16/h13-20H,1-12H2
InChIKeyOQEZAAARHPFVIX-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.01
Rot. Bonds6

About [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 134391793) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID134391793
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC(COC(=O)C2CCC3CC2O3)CC1)C1CCC2OC2C1
InChIInChI=1S/C22H32O6/c23-21(15-5-8-18-20(9-15)28-18)25-11-13-1-3-14(4-2-13)12-26-22(24)17-7-6-16-10-19(17)27-16/h13-20H,1-12H2
InChIKeyOQEZAAARHPFVIX-UHFFFAOYSA-N
XLogP3.01
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89286397
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane)
CID 158857090
[4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155350691
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
CID 129121287
[(4R)-3-hydroxy-4-methylcyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146576482
7-oxabicyclo[4.2.0]octan-4-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91059621
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186

Frequently Asked Questions

What is the IUPAC name of [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 134391793) is [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCC1CCC(COC(=O)C2CCC3CC2O3)CC1)C1CCC2OC2C1.
What is the InChIKey of [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is OQEZAAARHPFVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c23-21(15-5-8-18-20(9-15)28-18)25-11-13-1-3-14(4-2-13)12-26-22(24)17-7-6-16-10-19(17)27-16/h13-20H,1-12H2.
What are the key properties of [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 392.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 134391793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).