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

C20H30O6 — CID 59917820

IUPAC[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCCCC(OC(=O)C1CCC2OC2C1)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C20H30O6/c1-2-3-4-16(26-19(21)13-6-8-15-18(10-13)25-15)20(22)23-11-12-5-7-14-17(9-12)24-14/h12-18H,2-11H2,1H3
InChIKeyPZQXOBDZHRHVMP-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.77
Rot. Bonds8

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

[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59917820) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59917820
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCCCC(OC(=O)C1CCC2OC2C1)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C20H30O6/c1-2-3-4-16(26-19(21)13-6-8-15-18(10-13)25-15)20(22)23-11-12-5-7-14-17(9-12)24-14/h12-18H,2-11H2,1H3
InChIKeyPZQXOBDZHRHVMP-UHFFFAOYSA-N
XLogP2.77
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 59917820) is [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCCCC(OC(=O)C1CCC2OC2C1)C(=O)OCC1CCC2OC2C1.
What is the InChIKey of [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is PZQXOBDZHRHVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-2-3-4-16(26-19(21)13-6-8-15-18(10-13)25-15)20(22)23-11-12-5-7-14-17(9-12)24-14/h12-18H,2-11H2,1H3.
What are the key properties of [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59917820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).