[7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C21H24O6 — CID 20727422

IUPAC[7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC(OC(=O)C1CCC2OC2C1)c1ccccc1)C1CCC2OC2C1
InChIInChI=1S/C21H24O6/c22-19(13-6-8-15-17(10-13)24-15)26-21(12-4-2-1-3-5-12)27-20(23)14-7-9-16-18(11-14)25-16/h1-5,13-18,21H,6-11H2
InChIKeyPGZZNXUOWQCAQE-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.91
Rot. Bonds5

About [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 20727422) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID20727422
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC(OC(=O)C1CCC2OC2C1)c1ccccc1)C1CCC2OC2C1
InChIInChI=1S/C21H24O6/c22-19(13-6-8-15-17(10-13)24-15)26-21(12-4-2-1-3-5-12)27-20(23)14-7-9-16-18(11-14)25-16/h1-5,13-18,21H,6-11H2
InChIKeyPGZZNXUOWQCAQE-UHFFFAOYSA-N
XLogP2.91
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 20727422) is [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OC(OC(=O)C1CCC2OC2C1)c1ccccc1)C1CCC2OC2C1.
What is the InChIKey of [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is PGZZNXUOWQCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c22-19(13-6-8-15-17(10-13)24-15)26-21(12-4-2-1-3-5-12)27-20(23)14-7-9-16-18(11-14)25-16/h1-5,13-18,21H,6-11H2.
What are the key properties of [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 20727422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).