(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C16H24O4 — CID 165388070

IUPAC(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC2OC2CC1COC(=O)C1CCC2OC2(C)C1
InChIInChI=1S/C16H24O4/c1-9-5-12-13(19-12)6-11(9)8-18-15(17)10-3-4-14-16(2,7-10)20-14/h9-14H,3-8H2,1-2H3
InChIKeySVOMQAPEJPGOAO-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.30
Rot. Bonds3

About (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 165388070) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID165388070
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC2OC2CC1COC(=O)C1CCC2OC2(C)C1
InChIInChI=1S/C16H24O4/c1-9-5-12-13(19-12)6-11(9)8-18-15(17)10-3-4-14-16(2,7-10)20-14/h9-14H,3-8H2,1-2H3
InChIKeySVOMQAPEJPGOAO-UHFFFAOYSA-N
XLogP2.30
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.30
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

(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl cyclohexanecarboxylate
CID 140970543
[(4R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (1S)-4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146536214
6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid
CID 54365530
[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
[(4R)-3-hydroxy-4-methylcyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146576482
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate
CID 129054969
1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59720790

Frequently Asked Questions

What is the IUPAC name of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 165388070) is (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC1CC2OC2CC1COC(=O)C1CCC2OC2(C)C1.
What is the InChIKey of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is SVOMQAPEJPGOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-5-12-13(19-12)6-11(9)8-18-15(17)10-3-4-14-16(2,7-10)20-14/h9-14H,3-8H2,1-2H3.
What are the key properties of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 165388070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).