[4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone

C52H86O5S — CID 140502495

IUPAC[4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)C2CCC(C3CCC(C4CCC(SC5CCC(C)CC5)CC4)CC3C(=O)C3CCC(OC4CCC(OC5CCCCC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C52H86O5S/c1-35-8-29-47(30-9-35)58-48-31-18-36(19-32-48)41-20-33-49(37-10-12-38(13-11-37)51(53)39-14-21-42(55-2)22-15-39)50(34-41)52(54)40-16-23-44(24-17-40)57-46-27-25-45(26-28-46)56-43-6-4-3-5-7-43/h35-50H,3-34H2,1-2H3
InChIKeyIGGQQFXBLGGPML-UHFFFAOYSA-N
MW823.32 g/mol
LogP13.28
Rot. Bonds13

About [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone

[4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone (PubChem CID 140502495) has the molecular formula C52H86O5S and a molecular weight of 823.32 g/mol. Its IUPAC name is [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone
PubChem CID140502495
Molecular FormulaC52H86O5S
Molecular Weight823.32 g/mol
Exact Mass822.62
IUPAC Name[4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)C2CCC(C3CCC(C4CCC(SC5CCC(C)CC5)CC4)CC3C(=O)C3CCC(OC4CCC(OC5CCCCC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C52H86O5S/c1-35-8-29-47(30-9-35)58-48-31-18-36(19-32-48)41-20-33-49(37-10-12-38(13-11-37)51(53)39-14-21-42(55-2)22-15-39)50(34-41)52(54)40-16-23-44(24-17-40)57-46-27-25-45(26-28-46)56-43-6-4-3-5-7-43/h35-50H,3-34H2,1-2H3
InChIKeyIGGQQFXBLGGPML-UHFFFAOYSA-N
XLogP13.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.32
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone (CID 140502495) is [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)C2CCC(C3CCC(C4CCC(SC5CCC(C)CC5)CC4)CC3C(=O)C3CCC(OC4CCC(OC5CCCCC5)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone?
The InChIKey is IGGQQFXBLGGPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86O5S/c1-35-8-29-47(30-9-35)58-48-31-18-36(19-32-48)41-20-33-49(37-10-12-38(13-11-37)51(53)39-14-21-42(55-2)22-15-39)50(34-41)52(54)40-16-23-44(24-17-40)57-46-27-25-45(26-28-46)56-43-6-4-3-5-7-43/h35-50H,3-34H2,1-2H3.
What are the key properties of [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone?
[4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone has a molecular weight of 823.32 g/mol, XLogP of 13.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-cyclohexyloxycyclohexyl)oxycyclohexanecarbonyl]-4-[4-(4-methylcyclohexyl)sulfanylcyclohexyl]cyclohexyl]cyclohexyl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 140502495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).