[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

C53H82O8P2 — CID 89185126

IUPAC[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
SMILESCOc1ccc(C(=O)c2ccccc2OP2O[C@@H]3C[C@@H](CCC3C(C)C)C[C@@H]3CC[C@@H](C(C)C)[C@@H](C3)O2)c(OP(O[C@@H]2C[C@H](C)CCC2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C53H82O8P2/c1-32(2)41-21-16-36(9)26-48(41)57-63(58-49-27-37(10)17-22-42(49)33(3)4)61-52-31-40(55-11)20-25-46(52)53(54)45-14-12-13-15-47(45)56-62-59-50-29-38(18-23-43(50)34(5)6)28-39-19-24-44(35(7)8)51(30-39)60-62/h12-15,20,25,31-39,41-44,48-51H,16-19,21-24,26-30H2,1-11H3/t36-,37-,38+,39+,41+,42?,43+,44?,48-,49-,50-,51-,62?,63?/m1/s1
InChIKeyNEIHWJPESRPGNL-OTRYHGTRSA-N
MW909.18 g/mol
LogP15.41
Rot. Bonds15

About [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

[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 (PubChem CID 89185126) has the molecular formula C53H82O8P2 and a molecular weight of 909.18 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89185126
Molecular FormulaC53H82O8P2
Molecular Weight909.18 g/mol
Exact Mass908.55
IUPAC Name[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
SMILESCOc1ccc(C(=O)c2ccccc2OP2O[C@@H]3C[C@@H](CCC3C(C)C)C[C@@H]3CC[C@@H](C(C)C)[C@@H](C3)O2)c(OP(O[C@@H]2C[C@H](C)CCC2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C53H82O8P2/c1-32(2)41-21-16-36(9)26-48(41)57-63(58-49-27-37(10)17-22-42(49)33(3)4)61-52-31-40(55-11)20-25-46(52)53(54)45-14-12-13-15-47(45)56-62-59-50-29-38(18-23-43(50)34(5)6)28-39-19-24-44(35(7)8)51(30-39)60-62/h12-15,20,25,31-39,41-44,48-51H,16-19,21-24,26-30H2,1-11H3/t36-,37-,38+,39+,41+,42?,43+,44?,48-,49-,50-,51-,62?,63?/m1/s1
InChIKeyNEIHWJPESRPGNL-OTRYHGTRSA-N
XLogP15.41
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.18
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

ethane;ethylcyclohexane;[2-[2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphanyl]oxy-4-methoxybenzoyl]phenyl] [(2S)-2-propan-2-ylcyclohexyl] hydrogen phosphite;propan-2-ylcyclohexane
CID 142850261
[2-[2-[hydroxy-[(1R,5R)-5-[2-[(1R,4S)-3-methylidene-4-propan-2-ylcyclohexyl]ethyl]-2-propan-2-ylcyclohexyl]oxyphosphanyl]oxy-4-methoxybenzoyl]-5-methoxyphenyl] bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] phosphite
CID 142850432
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
[2-[2-bis(2-methoxyphenoxy)phosphanyloxybenzoyl]-5-methoxyphenyl] bis(2-methoxyphenyl) phosphite
CID 58931610
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite
CID 58640381
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
[2-(2-dipyridin-3-yloxyphosphanyloxybenzoyl)-5-methoxyphenyl] dipyridin-3-yl phosphite
CID 58931598
4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
CID 131848391
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C(=O)c2ccccc2OP2O[C@@H]3C[C@@H](CCC3C(C)C)C[C@@H]3CC[C@@H](C(C)C)[C@@H](C3)O2)c(OP(O[C@@H]2C[C@H](C)CCC2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of [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?
The InChIKey is NEIHWJPESRPGNL-OTRYHGTRSA-N. The full InChI is InChI=1S/C53H82O8P2/c1-32(2)41-21-16-36(9)26-48(41)57-63(58-49-27-37(10)17-22-42(49)33(3)4)61-52-31-40(55-11)20-25-46(52)53(54)45-14-12-13-15-47(45)56-62-59-50-29-38(18-23-43(50)34(5)6)28-39-19-24-44(35(7)8)51(30-39)60-62/h12-15,20,25,31-39,41-44,48-51H,16-19,21-24,26-30H2,1-11H3/t36-,37-,38+,39+,41+,42?,43+,44?,48-,49-,50-,51-,62?,63?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 909.18 g/mol, XLogP of 15.41, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89185126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).