7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate

C14H22O4 — CID 129054969

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate
SMILESCC1CCC(C(=O)OCC2CCC3OC3C2)CO1
InChIInChI=1S/C14H22O4/c1-9-2-4-11(8-16-9)14(15)17-7-10-3-5-12-13(6-10)18-12/h9-13H,2-8H2,1H3
InChIKeyBRSBYOJJAUIABL-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.91
Rot. Bonds3

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate (PubChem CID 129054969) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate
PubChem CID129054969
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate
SMILESCC1CCC(C(=O)OCC2CCC3OC3C2)CO1
InChIInChI=1S/C14H22O4/c1-9-2-4-11(8-16-9)14(15)17-7-10-3-5-12-13(6-10)18-12/h9-13H,2-8H2,1H3
InChIKeyBRSBYOJJAUIABL-UHFFFAOYSA-N
XLogP1.91
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.91
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

[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
7-oxabicyclo[4.2.0]octan-4-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91059621
1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one
CID 155468875
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142894147
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane)
CID 158857090
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
CID 129121287
[(4R)-3-hydroxy-4-methylcyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146576482
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 159103924

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate (CID 129054969) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate is CC1CCC(C(=O)OCC2CCC3OC3C2)CO1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate?
The InChIKey is BRSBYOJJAUIABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-2-4-11(8-16-9)14(15)17-7-10-3-5-12-13(6-10)18-12/h9-13H,2-8H2,1H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate is sourced from PubChem (CID 129054969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).