7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate

C14H20O4 — CID 150848181

IUPAC7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESO=C(OCC12CCC(CC1)O2)C12CCCCC1O2
InChIInChI=1S/C14H20O4/c15-12(14-6-2-1-3-11(14)18-14)16-9-13-7-4-10(17-13)5-8-13/h10-11H,1-9H2
InChIKeyKPLOZENCGQPSCS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.95
Rot. Bonds3

About 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate

7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 150848181) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID150848181
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESO=C(OCC12CCC(CC1)O2)C12CCCCC1O2
InChIInChI=1S/C14H20O4/c15-12(14-6-2-1-3-11(14)18-14)16-9-13-7-4-10(17-13)5-8-13/h10-11H,1-9H2
InChIKeyKPLOZENCGQPSCS-UHFFFAOYSA-N
XLogP1.95
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 45120305
7-oxabicyclo[2.2.1]heptan-1-ylmethanamine
CID 125458515
methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate
CID 12629859
ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
CID 125042073
7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
CID 174909794
7-oxabicyclo[4.1.0]heptan-1-ol
CID 12599618
7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
CID 101310464
(1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane
CID 134927882
3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one
CID 2795042
1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid
CID 2755173
7-(7-oxabicyclo[2.2.1]heptan-1-yl)heptan-1-ol
CID 57304938

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate (CID 150848181) is 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate is O=C(OCC12CCC(CC1)O2)C12CCCCC1O2.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is KPLOZENCGQPSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-12(14-6-2-1-3-11(14)18-14)16-9-13-7-4-10(17-13)5-8-13/h10-11H,1-9H2.
What are the key properties of 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate?
7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptan-1-ylmethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 150848181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).