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

C16H24O4 — CID 18624307

IUPACmethyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1(C2CC3OC3CC2C)CC2OC2CC1C
InChIInChI=1S/C16H24O4/c1-8-4-11-13(19-11)6-10(8)16(15(17)18-3)7-14-12(20-14)5-9(16)2/h8-14H,4-7H2,1-3H3
InChIKeyYUKWJEHDZMNIFL-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.16
Rot. Bonds2

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

methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 18624307) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID18624307
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1(C2CC3OC3CC2C)CC2OC2CC1C
InChIInChI=1S/C16H24O4/c1-8-4-11-13(19-11)6-10(8)16(15(17)18-3)7-14-12(20-14)5-9(16)2/h8-14H,4-7H2,1-3H3
InChIKeyYUKWJEHDZMNIFL-UHFFFAOYSA-N
XLogP2.16
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 18624307) is methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)C1(C2CC3OC3CC2C)CC2OC2CC1C.
What is the InChIKey of methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is YUKWJEHDZMNIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-8-4-11-13(19-11)6-10(8)16(15(17)18-3)7-14-12(20-14)5-9(16)2/h8-14H,4-7H2,1-3H3.
What are the key properties of methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 18624307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).