2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane

C27H40O2 — CID 21036010

IUPAC2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane
SMILESCc1cc(CC2CCC(CC3CO3)CC2)ccc1CC1CCC(CC2CO2)CC1
InChIInChI=1S/C27H40O2/c1-19-12-24(13-20-2-6-22(7-3-20)15-26-17-28-26)10-11-25(19)14-21-4-8-23(9-5-21)16-27-18-29-27/h10-12,20-23,26-27H,2-9,13-18H2,1H3
InChIKeySCTRFPOIDBZYGX-UHFFFAOYSA-N
MW396.62 g/mol
LogP6.27
Rot. Bonds8

About 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane

2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane (PubChem CID 21036010) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane
PubChem CID21036010
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane
SMILESCc1cc(CC2CCC(CC3CO3)CC2)ccc1CC1CCC(CC2CO2)CC1
InChIInChI=1S/C27H40O2/c1-19-12-24(13-20-2-6-22(7-3-20)15-26-17-28-26)10-11-25(19)14-21-4-8-23(9-5-21)16-27-18-29-27/h10-12,20-23,26-27H,2-9,13-18H2,1H3
InChIKeySCTRFPOIDBZYGX-UHFFFAOYSA-N
XLogP6.27
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane?
The IUPAC name of 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane (CID 21036010) is 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane is Cc1cc(CC2CCC(CC3CO3)CC2)ccc1CC1CCC(CC2CO2)CC1.
What is the InChIKey of 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane?
The InChIKey is SCTRFPOIDBZYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-19-12-24(13-20-2-6-22(7-3-20)15-26-17-28-26)10-11-25(19)14-21-4-8-23(9-5-21)16-27-18-29-27/h10-12,20-23,26-27H,2-9,13-18H2,1H3.
What are the key properties of 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane?
2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane has a molecular weight of 396.62 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-methyl-4-[[4-(oxiran-2-ylmethyl)cyclohexyl]methyl]phenyl]methyl]cyclohexyl]methyl]oxirane is sourced from PubChem (CID 21036010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).