[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate

C39H54O4S2 — CID 139057968

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Sc1ccccc1[C@H]1CCC[C@@H]1c1ccccc1SC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C39H54O4S2/c1-24(2)28-20-18-26(5)22-34(28)42-38(40)44-36-16-9-7-12-32(36)30-14-11-15-31(30)33-13-8-10-17-37(33)45-39(41)43-35-23-27(6)19-21-29(35)25(3)4/h7-10,12-13,16-17,24-31,34-35H,11,14-15,18-23H2,1-6H3/t26-,27-,28+,29+,30+,31+,34-,35-/m1/s1
InChIKeyDGSKLEPUGBPBHS-KMBJLPGJSA-N
MW650.99 g/mol
LogP12.12
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate (PubChem CID 139057968) has the molecular formula C39H54O4S2 and a molecular weight of 650.99 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate
PubChem CID139057968
Molecular FormulaC39H54O4S2
Molecular Weight650.99 g/mol
Exact Mass650.35
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Sc1ccccc1[C@H]1CCC[C@@H]1c1ccccc1SC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C39H54O4S2/c1-24(2)28-20-18-26(5)22-34(28)42-38(40)44-36-16-9-7-12-32(36)30-14-11-15-31(30)33-13-8-10-17-37(33)45-39(41)43-35-23-27(6)19-21-29(35)25(3)4/h7-10,12-13,16-17,24-31,34-35H,11,14-15,18-23H2,1-6H3/t26-,27-,28+,29+,30+,31+,34-,35-/m1/s1
InChIKeyDGSKLEPUGBPBHS-KMBJLPGJSA-N
XLogP12.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.99
LogP ≤ 512.12
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] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate with MolForge

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Launch Full Analysis

Related Compounds

(5-Methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium
CID 157196374
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate (CID 139057968) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Sc1ccccc1[C@H]1CCC[C@@H]1c1ccccc1SC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate?
The InChIKey is DGSKLEPUGBPBHS-KMBJLPGJSA-N. The full InChI is InChI=1S/C39H54O4S2/c1-24(2)28-20-18-26(5)22-34(28)42-38(40)44-36-16-9-7-12-32(36)30-14-11-15-31(30)33-13-8-10-17-37(33)45-39(41)43-35-23-27(6)19-21-29(35)25(3)4/h7-10,12-13,16-17,24-31,34-35H,11,14-15,18-23H2,1-6H3/t26-,27-,28+,29+,30+,31+,34-,35-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate has a molecular weight of 650.99 g/mol, XLogP of 12.12, 8 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] [2-[(1S,2S)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylphenyl]cyclopentyl]phenyl]sulfanylformate is sourced from PubChem (CID 139057968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).