[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C18H26O6 — CID 54164560

IUPAC[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(OC(=O)C1CCC2OC2C1)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C18H26O6/c1-18(2,24-16(19)11-4-6-13-15(8-11)23-13)17(20)21-9-10-3-5-12-14(7-10)22-12/h10-15H,3-9H2,1-2H3
InChIKeyOQSSHBDVIANYSB-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.99
Rot. Bonds5

About [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 54164560) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID54164560
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(OC(=O)C1CCC2OC2C1)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C18H26O6/c1-18(2,24-16(19)11-4-6-13-15(8-11)23-13)17(20)21-9-10-3-5-12-14(7-10)22-12/h10-15H,3-9H2,1-2H3
InChIKeyOQSSHBDVIANYSB-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 54164560) is [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(OC(=O)C1CCC2OC2C1)C(=O)OCC1CCC2OC2C1.
What is the InChIKey of [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is OQSSHBDVIANYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-18(2,24-16(19)11-4-6-13-15(8-11)23-13)17(20)21-9-10-3-5-12-14(7-10)22-12/h10-15H,3-9H2,1-2H3.
What are the key properties of [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 54164560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).