2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C18H26O6 — CID 19883862

IUPAC2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC2OC2CC1C(=O)OCCOC(=O)C1CC2OC2CC1C
InChIInChI=1S/C18H26O6/c1-9-5-13-15(23-13)7-11(9)17(19)21-3-4-22-18(20)12-8-16-14(24-16)6-10(12)2/h9-16H,3-8H2,1-2H3
InChIKeyGRVDASGSTFJQFJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.70
Rot. Bonds5

About 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 19883862) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID19883862
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC2OC2CC1C(=O)OCCOC(=O)C1CC2OC2CC1C
InChIInChI=1S/C18H26O6/c1-9-5-13-15(23-13)7-11(9)17(19)21-3-4-22-18(20)12-8-16-14(24-16)6-10(12)2/h9-16H,3-8H2,1-2H3
InChIKeyGRVDASGSTFJQFJ-UHFFFAOYSA-N
XLogP1.70
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 19883862) is 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC1CC2OC2CC1C(=O)OCCOC(=O)C1CC2OC2CC1C.
What is the InChIKey of 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GRVDASGSTFJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-9-5-13-15(23-13)7-11(9)17(19)21-3-4-22-18(20)12-8-16-14(24-16)6-10(12)2/h9-16H,3-8H2,1-2H3.
What are the key properties of 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyethyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 19883862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).