4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

C30H48O6 — CID 123839486

IUPAC4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)CC(CC2(C)CC(CC3(C4CO4)CCC4(CCC5OC5(C)CCC5OC5(C)C)OC4C3)O2)O1
InChIInChI=1S/C30H48O6/c1-25(2)13-19(32-25)14-27(5)15-20(33-27)16-29(24-18-31-24)11-12-30(23(17-29)36-30)10-8-22-28(6,35-22)9-7-21-26(3,4)34-21/h19-24H,7-18H2,1-6H3
InChIKeyXNUNAGCLMLEJBV-UHFFFAOYSA-N
MW504.71 g/mol
LogP5.48
Rot. Bonds11

About 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 123839486) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID123839486
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)CC(CC2(C)CC(CC3(C4CO4)CCC4(CCC5OC5(C)CCC5OC5(C)C)OC4C3)O2)O1
InChIInChI=1S/C30H48O6/c1-25(2)13-19(32-25)14-27(5)15-20(33-27)16-29(24-18-31-24)11-12-30(23(17-29)36-30)10-8-22-28(6,35-22)9-7-21-26(3,4)34-21/h19-24H,7-18H2,1-6H3
InChIKeyXNUNAGCLMLEJBV-UHFFFAOYSA-N
XLogP5.48
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane (CID 123839486) is 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane is CC1(C)CC(CC2(C)CC(CC3(C4CO4)CCC4(CCC5OC5(C)CCC5OC5(C)C)OC4C3)O2)O1.
What is the InChIKey of 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XNUNAGCLMLEJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O6/c1-25(2)13-19(32-25)14-27(5)15-20(33-27)16-29(24-18-31-24)11-12-30(23(17-29)36-30)10-8-22-28(6,35-22)9-7-21-26(3,4)34-21/h19-24H,7-18H2,1-6H3.
What are the key properties of 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 504.71 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4,4-dimethyloxetan-2-yl)methyl]-4-methyloxetan-2-yl]methyl]-1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 123839486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).