4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen

C33H58F2O — CID 162290393

IUPAC4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen
SMILESCCCCCCC1(C)OC12C(F)CC(C1CCC(C34CCC(CCCCC)(CC3)CC4)CC1)CC2F.[H][H]
InChIInChI=1S/C33H56F2O.H2/c1-4-6-8-10-15-30(3)33(36-30)28(34)23-26(24-29(33)35)25-11-13-27(14-12-25)32-20-17-31(18-21-32,19-22-32)16-9-7-5-2;/h25-29H,4-24H2,1-3H3;1H
InChIKeyCLEIQJQGRMTRMI-UHFFFAOYSA-N
MW508.82 g/mol
LogP10.54
Rot. Bonds11

About 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen

4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen (PubChem CID 162290393) has the molecular formula C33H58F2O and a molecular weight of 508.82 g/mol. Its IUPAC name is 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen.

Molecular Properties

Compound Name4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen
PubChem CID162290393
Molecular FormulaC33H58F2O
Molecular Weight508.82 g/mol
Exact Mass508.45
IUPAC Name4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen
SMILESCCCCCCC1(C)OC12C(F)CC(C1CCC(C34CCC(CCCCC)(CC3)CC4)CC1)CC2F.[H][H]
InChIInChI=1S/C33H56F2O.H2/c1-4-6-8-10-15-30(3)33(36-30)28(34)23-26(24-29(33)35)25-11-13-27(14-12-25)32-20-17-31(18-21-32,19-22-32)16-9-7-5-2;/h25-29H,4-24H2,1-3H3;1H
InChIKeyCLEIQJQGRMTRMI-UHFFFAOYSA-N
XLogP10.54
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen?
The IUPAC name of 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen (CID 162290393) is 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen.
What is the SMILES notation for 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen?
The canonical SMILES for 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen is CCCCCCC1(C)OC12C(F)CC(C1CCC(C34CCC(CCCCC)(CC3)CC4)CC1)CC2F.[H][H].
What is the InChIKey of 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen?
The InChIKey is CLEIQJQGRMTRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56F2O.H2/c1-4-6-8-10-15-30(3)33(36-30)28(34)23-26(24-29(33)35)25-11-13-27(14-12-25)32-20-17-31(18-21-32,19-22-32)16-9-7-5-2;/h25-29H,4-24H2,1-3H3;1H.
What are the key properties of 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen?
4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen has a molecular weight of 508.82 g/mol, XLogP of 10.54, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen is sourced from PubChem (CID 162290393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).