[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C20H30O6 — CID 15476357

IUPAC[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C20H30O6/c21-19(24-12-13-5-7-15-17(10-13)25-15)4-2-1-3-9-23-20(22)14-6-8-16-18(11-14)26-16/h13-18H,1-12H2
InChIKeyCMWJQPSNGFJMNX-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.77
Rot. Bonds9

About [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 15476357) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID15476357
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C20H30O6/c21-19(24-12-13-5-7-15-17(10-13)25-15)4-2-1-3-9-23-20(22)14-6-8-16-18(11-14)26-16/h13-18H,1-12H2
InChIKeyCMWJQPSNGFJMNX-UHFFFAOYSA-N
XLogP2.77
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.77
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 [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 15476357) is [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(CCCCCOC(=O)C1CCC2OC2C1)OCC1CCC2OC2C1.
What is the InChIKey of [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is CMWJQPSNGFJMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c21-19(24-12-13-5-7-15-17(10-13)25-15)4-2-1-3-9-23-20(22)14-6-8-16-18(11-14)26-16/h13-18H,1-12H2.
What are the key properties of [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 15476357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).