6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one

C34H52O8 — CID 89216343

IUPAC6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one
SMILESCC1(C)OC1CCC1(C)OC1CCC1(C)OC1CC1C2C(=O)OCC2CC2(CCC3OC3(C)CCC3OC3(C)C)OC12
InChIInChI=1S/C34H52O8/c1-29(2)21(37-29)8-12-31(5)23(39-31)10-14-33(7)25(41-33)16-20-26-19(18-36-28(26)35)17-34(27(20)42-34)15-11-24-32(6,40-24)13-9-22-30(3,4)38-22/h19-27H,8-18H2,1-7H3
InChIKeyLKVNLZCAVJELBT-UHFFFAOYSA-N
MW588.78 g/mol
LogP5.27
Rot. Bonds14

About 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one

6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one (PubChem CID 89216343) has the molecular formula C34H52O8 and a molecular weight of 588.78 g/mol. Its IUPAC name is 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one.

Molecular Properties

Compound Name6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one
PubChem CID89216343
Molecular FormulaC34H52O8
Molecular Weight588.78 g/mol
Exact Mass588.37
IUPAC Name6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one
SMILESCC1(C)OC1CCC1(C)OC1CCC1(C)OC1CC1C2C(=O)OCC2CC2(CCC3OC3(C)CCC3OC3(C)C)OC12
InChIInChI=1S/C34H52O8/c1-29(2)21(37-29)8-12-31(5)23(39-31)10-14-33(7)25(41-33)16-20-26-19(18-36-28(26)35)17-34(27(20)42-34)15-11-24-32(6,40-24)13-9-22-30(3,4)38-22/h19-27H,8-18H2,1-7H3
InChIKeyLKVNLZCAVJELBT-UHFFFAOYSA-N
XLogP5.27
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one?
The IUPAC name of 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one (CID 89216343) is 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one.
What is the SMILES notation for 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one?
The canonical SMILES for 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one is CC1(C)OC1CCC1(C)OC1CCC1(C)OC1CC1C2C(=O)OCC2CC2(CCC3OC3(C)CCC3OC3(C)C)OC12.
What is the InChIKey of 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one?
The InChIKey is LKVNLZCAVJELBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O8/c1-29(2)21(37-29)8-12-31(5)23(39-31)10-14-33(7)25(41-33)16-20-26-19(18-36-28(26)35)17-34(27(20)42-34)15-11-24-32(6,40-24)13-9-22-30(3,4)38-22/h19-27H,8-18H2,1-7H3.
What are the key properties of 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one?
6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one has a molecular weight of 588.78 g/mol, XLogP of 5.27, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1a,2,2a,5,5a,6-hexahydrooxireno[2,3-f][2]benzofuran-3-one is sourced from PubChem (CID 89216343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).