[2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate

C21H30O6 — CID 163717170

IUPAC[2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCC1=CC2OC2CC1C(=O)OCC(C)(C)COC(=O)C1CC2OC2CC1C
InChIInChI=1S/C21H30O6/c1-11-5-15-17(26-15)7-13(11)19(22)24-9-21(3,4)10-25-20(23)14-8-18-16(27-18)6-12(14)2/h5,12-18H,6-10H2,1-4H3
InChIKeyKOJKLMUGKBIKQL-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.65
Rot. Bonds6

About [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate

[2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 163717170) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID163717170
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCC1=CC2OC2CC1C(=O)OCC(C)(C)COC(=O)C1CC2OC2CC1C
InChIInChI=1S/C21H30O6/c1-11-5-15-17(26-15)7-13(11)19(22)24-9-21(3,4)10-25-20(23)14-8-18-16(27-18)6-12(14)2/h5,12-18H,6-10H2,1-4H3
InChIKeyKOJKLMUGKBIKQL-UHFFFAOYSA-N
XLogP2.65
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate (CID 163717170) is [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate is CC1=CC2OC2CC1C(=O)OCC(C)(C)COC(=O)C1CC2OC2CC1C.
What is the InChIKey of [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is KOJKLMUGKBIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-11-5-15-17(26-15)7-13(11)19(22)24-9-21(3,4)10-25-20(23)14-8-18-16(27-18)6-12(14)2/h5,12-18H,6-10H2,1-4H3.
What are the key properties of [2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
[2,2-dimethyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 2.65, 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-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 4-methyl-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 163717170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).