[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate

C42H50O4S2 — CID 10818342

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Sc1ccc2ccccc2c1-c1c(SC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc2ccccc12
InChIInChI=1S/C42H50O4S2/c1-25(2)31-19-15-27(5)23-35(31)45-41(43)47-37-21-17-29-11-7-9-13-33(29)39(37)40-34-14-10-8-12-30(34)18-22-38(40)48-42(44)46-36-24-28(6)16-20-32(36)26(3)4/h7-14,17-18,21-22,25-28,31-32,35-36H,15-16,19-20,23-24H2,1-6H3/t27-,28-,31+,32+,35-,36-/m1/s1
InChIKeyJJPBXNXDDRVIDH-IIQCZUBLSA-N
MW682.99 g/mol
LogP13.04
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate (PubChem CID 10818342) has the molecular formula C42H50O4S2 and a molecular weight of 682.99 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate
PubChem CID10818342
Molecular FormulaC42H50O4S2
Molecular Weight682.99 g/mol
Exact Mass682.32
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Sc1ccc2ccccc2c1-c1c(SC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc2ccccc12
InChIInChI=1S/C42H50O4S2/c1-25(2)31-19-15-27(5)23-35(31)45-41(43)47-37-21-17-29-11-7-9-13-33(29)39(37)40-34-14-10-8-12-30(34)18-22-38(40)48-42(44)46-36-24-28(6)16-20-32(36)26(3)4/h7-14,17-18,21-22,25-28,31-32,35-36H,15-16,19-20,23-24H2,1-6H3/t27-,28-,31+,32+,35-,36-/m1/s1
InChIKeyJJPBXNXDDRVIDH-IIQCZUBLSA-N
XLogP13.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate with MolForge

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Related Compounds

(1S,2S)-1,2-bis(2'-thiophenyl)cyclopentane bis-(-)-menthylcarbonate
CID 139057968
Methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene
CID 142850216
2-Adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
CID 163490091

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate (CID 10818342) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Sc1ccc2ccccc2c1-c1c(SC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc2ccccc12.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate?
The InChIKey is JJPBXNXDDRVIDH-IIQCZUBLSA-N. The full InChI is InChI=1S/C42H50O4S2/c1-25(2)31-19-15-27(5)23-35(31)45-41(43)47-37-21-17-29-11-7-9-13-33(29)39(37)40-34-14-10-8-12-30(34)18-22-38(40)48-42(44)46-36-24-28(6)16-20-32(36)26(3)4/h7-14,17-18,21-22,25-28,31-32,35-36H,15-16,19-20,23-24H2,1-6H3/t27-,28-,31+,32+,35-,36-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate has a molecular weight of 682.99 g/mol, XLogP of 13.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate is sourced from PubChem (CID 10818342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).