3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C18H28O6 — CID 89144209

IUPAC3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCC(COC(=O)C1CC2OC2(C)CC1C(=O)OC)CC1OC1C
InChIInChI=1S/C18H28O6/c1-5-11(6-14-10(2)23-14)9-22-17(20)12-7-15-18(3,24-15)8-13(12)16(19)21-4/h10-15H,5-9H2,1-4H3
InChIKeyXFCCSFJMOQTRCP-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.09
Rot. Bonds7

About 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 89144209) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID89144209
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCC(COC(=O)C1CC2OC2(C)CC1C(=O)OC)CC1OC1C
InChIInChI=1S/C18H28O6/c1-5-11(6-14-10(2)23-14)9-22-17(20)12-7-15-18(3,24-15)8-13(12)16(19)21-4/h10-15H,5-9H2,1-4H3
InChIKeyXFCCSFJMOQTRCP-UHFFFAOYSA-N
XLogP2.09
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-methyl 4-O-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59751179
ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364608
propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735559
4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 89288711
cis-2-ethylbutyl (1R,2R)-2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 155725463
N-[2-[(4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethyl]-4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 59364622
methyl (2R,5R)-2,5-dimethyloxolane-3-carboxylate
CID 121226767
bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59090093
methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate
CID 134899738
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
trans-2-ethylbutyl (1S,2R)-2-[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]cyclopropane-1-carboxylate
CID 155384352
3-O-ethyl 4-O-(2-ethyl-5-methyl-5-sulfanylhexyl) 1-methyl-7-thiabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 90179401

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 89144209) is 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CCC(COC(=O)C1CC2OC2(C)CC1C(=O)OC)CC1OC1C.
What is the InChIKey of 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is XFCCSFJMOQTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-5-11(6-14-10(2)23-14)9-22-17(20)12-7-15-18(3,24-15)8-13(12)16(19)21-4/h10-15H,5-9H2,1-4H3.
What are the key properties of 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 4-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 89144209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).