[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C21H32O6 — CID 23541441

IUPAC[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C21H32O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21/h13-16H,5-12H2,1-4H3
InChIKeyNZUCSNHVFFNRCL-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.01
Rot. Bonds6

About [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 23541441) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID23541441
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C21H32O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21/h13-16H,5-12H2,1-4H3
InChIKeyNZUCSNHVFFNRCL-UHFFFAOYSA-N
XLogP3.01
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 23541441) is [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is NZUCSNHVFFNRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21/h13-16H,5-12H2,1-4H3.
What are the key properties of [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 380.48 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 [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 23541441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).