[2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite

C56H92O6P2S — CID 58640385

IUPAC[2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite
SMILESCc1cc(C)c(OP(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(Sc2cc(C)cc(C)c2OP(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C56H92O6P2S/c1-33(2)45-21-17-37(9)27-49(45)57-63(58-50-28-38(10)18-22-46(50)34(3)4)61-55-43(15)25-41(13)31-53(55)65-54-32-42(14)26-44(16)56(54)62-64(59-51-29-39(11)19-23-47(51)35(5)6)60-52-30-40(12)20-24-48(52)36(7)8/h25-26,31-40,45-52H,17-24,27-30H2,1-16H3/t37-,38-,39-,40-,45+,46+,47+,48+,49-,50-,51-,52-/m1/s1
InChIKeyOQRUFBDDRFFXFF-BUSIHYFASA-N
MW955.36 g/mol
LogP18.19
Rot. Bonds18

About [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite

[2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite (PubChem CID 58640385) has the molecular formula C56H92O6P2S and a molecular weight of 955.36 g/mol. Its IUPAC name is [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite.

Molecular Properties

Compound Name[2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite
PubChem CID58640385
Molecular FormulaC56H92O6P2S
Molecular Weight955.36 g/mol
Exact Mass954.61
IUPAC Name[2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite
SMILESCc1cc(C)c(OP(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(Sc2cc(C)cc(C)c2OP(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C56H92O6P2S/c1-33(2)45-21-17-37(9)27-49(45)57-63(58-50-28-38(10)18-22-46(50)34(3)4)61-55-43(15)25-41(13)31-53(55)65-54-32-42(14)26-44(16)56(54)62-64(59-51-29-39(11)19-23-47(51)35(5)6)60-52-30-40(12)20-24-48(52)36(7)8/h25-26,31-40,45-52H,17-24,27-30H2,1-16H3/t37-,38-,39-,40-,45+,46+,47+,48+,49-,50-,51-,52-/m1/s1
InChIKeyOQRUFBDDRFFXFF-BUSIHYFASA-N
XLogP18.19
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.36
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
CID 11822802
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphanyl]oxyphenyl]propan-2-yl phosphite
CID 58611008
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(5-methyl-2-propan-2-ylcyclohexyl)oxy-di(propan-2-yl)phosphane
CID 584302
N-methyl-N-[[methyl(naphthalen-2-yl)amino]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphanyl]naphthalen-2-amine
CID 609279
(1R,2S,4S)-4-methyl-2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70687940
3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
CID 12964719
N-[methoxy-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine
CID 14310529
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-benzothiophene
CID 15832960

Frequently Asked Questions

What is the IUPAC name of [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite?
The IUPAC name of [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite (CID 58640385) is [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite.
What is the SMILES notation for [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite?
The canonical SMILES for [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite is Cc1cc(C)c(OP(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(Sc2cc(C)cc(C)c2OP(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite?
The InChIKey is OQRUFBDDRFFXFF-BUSIHYFASA-N. The full InChI is InChI=1S/C56H92O6P2S/c1-33(2)45-21-17-37(9)27-49(45)57-63(58-50-28-38(10)18-22-46(50)34(3)4)61-55-43(15)25-41(13)31-53(55)65-54-32-42(14)26-44(16)56(54)62-64(59-51-29-39(11)19-23-47(51)35(5)6)60-52-30-40(12)20-24-48(52)36(7)8/h25-26,31-40,45-52H,17-24,27-30H2,1-16H3/t37-,38-,39-,40-,45+,46+,47+,48+,49-,50-,51-,52-/m1/s1.
What are the key properties of [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite?
[2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite has a molecular weight of 955.36 g/mol, XLogP of 18.19, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphanyloxy-3,5-dimethylphenyl]sulfanyl-4,6-dimethylphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite is sourced from PubChem (CID 58640385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).