bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate

C17H26O5 — CID 21422023

IUPACbis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate
SMILESCC1CC2OC2CC1COC(=O)OCC1CC2OC2CC1C
InChIInChI=1S/C17H26O5/c1-9-3-13-15(21-13)5-11(9)7-19-17(18)20-8-12-6-16-14(22-16)4-10(12)2/h9-16H,3-8H2,1-2H3
InChIKeyUYBIWIDVTGJKQL-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.77
Rot. Bonds4

About bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate

bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate (PubChem CID 21422023) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate.

Molecular Properties

Compound Namebis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate
PubChem CID21422023
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namebis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate
SMILESCC1CC2OC2CC1COC(=O)OCC1CC2OC2CC1C
InChIInChI=1S/C17H26O5/c1-9-3-13-15(21-13)5-11(9)7-19-17(18)20-8-12-6-16-14(22-16)4-10(12)2/h9-16H,3-8H2,1-2H3
InChIKeyUYBIWIDVTGJKQL-UHFFFAOYSA-N
XLogP2.77
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate?
The IUPAC name of bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate (CID 21422023) is bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate.
What is the SMILES notation for bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate?
The canonical SMILES for bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate is CC1CC2OC2CC1COC(=O)OCC1CC2OC2CC1C.
What is the InChIKey of bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate?
The InChIKey is UYBIWIDVTGJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-9-3-13-15(21-13)5-11(9)7-19-17(18)20-8-12-6-16-14(22-16)4-10(12)2/h9-16H,3-8H2,1-2H3.
What are the key properties of bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate?
bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate has a molecular weight of 310.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate is sourced from PubChem (CID 21422023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).