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

C49H86O6P2 — CID 58611008

IUPACbis[(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
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OP(Oc1ccccc1C(C)(C)OP(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C49H86O6P2/c1-31(2)39-23-19-35(9)27-45(39)51-56(52-46-28-36(10)20-24-40(46)32(3)4)50-44-18-16-15-17-43(44)49(13,14)55-57(53-47-29-37(11)21-25-41(47)33(5)6)54-48-30-38(12)22-26-42(48)34(7)8/h15-18,31-42,45-48H,19-30H2,1-14H3/t35-,36-,37-,38-,39+,40+,41+,42+,45-,46?,47-,48-,56?/m1/s1
InChIKeyVLMKOYMIMVVZDG-OVDHTDDTSA-N
MW833.17 g/mol
LogP15.68
Rot. Bonds17

About 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

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 (PubChem CID 58611008) has the molecular formula C49H86O6P2 and a molecular weight of 833.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[(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
PubChem CID58611008
Molecular FormulaC49H86O6P2
Molecular Weight833.17 g/mol
Exact Mass832.59
IUPAC Namebis[(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
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OP(Oc1ccccc1C(C)(C)OP(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C49H86O6P2/c1-31(2)39-23-19-35(9)27-45(39)51-56(52-46-28-36(10)20-24-40(46)32(3)4)50-44-18-16-15-17-43(44)49(13,14)55-57(53-47-29-37(11)21-25-41(47)33(5)6)54-48-30-38(12)22-26-42(48)34(7)8/h15-18,31-42,45-48H,19-30H2,1-14H3/t35-,36-,37-,38-,39+,40+,41+,42+,45-,46?,47-,48-,56?/m1/s1
InChIKeyVLMKOYMIMVVZDG-OVDHTDDTSA-N
XLogP15.68
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.17
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
(5-methyl-2-propan-2-ylcyclohexyl)oxy-di(propan-2-yl)phosphane
CID 584302
2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 138978245
[2-[2-[[(1S,3S,7R,11R,12S)-6,12-di(propan-2-yl)-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadecan-9-yl]oxy]benzoyl]-5-methoxyphenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite
CID 89185126
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzenecarbothioamide
CID 43100670
N-methyl-N-[[methyl(naphthalen-2-yl)amino]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphanyl]naphthalen-2-amine
CID 609279
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
CID 6365001
CID 6365001
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
CID 12964719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H]1CC[C@@H](C)CC1OP(Oc1ccccc1C(C)(C)OP(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 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?
The InChIKey is VLMKOYMIMVVZDG-OVDHTDDTSA-N. The full InChI is InChI=1S/C49H86O6P2/c1-31(2)39-23-19-35(9)27-45(39)51-56(52-46-28-36(10)20-24-40(46)32(3)4)50-44-18-16-15-17-43(44)49(13,14)55-57(53-47-29-37(11)21-25-41(47)33(5)6)54-48-30-38(12)22-26-42(48)34(7)8/h15-18,31-42,45-48H,19-30H2,1-14H3/t35-,36-,37-,38-,39+,40+,41+,42+,45-,46?,47-,48-,56?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 833.17 g/mol, XLogP of 15.68, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58611008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).