[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate

C17H28O5 — CID 143374501

IUPAC[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate
SMILESCOC(=O)OC(C)(CCC1OC1(C)C)C1CCC2(C)OC2C1
InChIInChI=1S/C17H28O5/c1-15(2)12(20-15)7-9-16(3,22-14(18)19-5)11-6-8-17(4)13(10-11)21-17/h11-13H,6-10H2,1-5H3
InChIKeyKRMDJWFBNFNHMT-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.44
Rot. Bonds5

About [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate

[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate (PubChem CID 143374501) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate.

Molecular Properties

Compound Name[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate
PubChem CID143374501
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate
SMILESCOC(=O)OC(C)(CCC1OC1(C)C)C1CCC2(C)OC2C1
InChIInChI=1S/C17H28O5/c1-15(2)12(20-15)7-9-16(3,22-14(18)19-5)11-6-8-17(4)13(10-11)21-17/h11-13H,6-10H2,1-5H3
InChIKeyKRMDJWFBNFNHMT-UHFFFAOYSA-N
XLogP3.44
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate?
The IUPAC name of [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate (CID 143374501) is [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate.
What is the SMILES notation for [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate?
The canonical SMILES for [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate is COC(=O)OC(C)(CCC1OC1(C)C)C1CCC2(C)OC2C1.
What is the InChIKey of [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate?
The InChIKey is KRMDJWFBNFNHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-15(2)12(20-15)7-9-16(3,22-14(18)19-5)11-6-8-17(4)13(10-11)21-17/h11-13H,6-10H2,1-5H3.
What are the key properties of [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate?
[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate has a molecular weight of 312.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] methyl carbonate is sourced from PubChem (CID 143374501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).