[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

C56H88O9P2 — CID 142850432

IUPAC[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
SMILESC=C1C[C@H](CC[C@@H]2CCC(C(C)C)[C@H](OP(O)Oc3cc(OC)ccc3C(=O)c3ccc(OC)cc3OP(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C2)CC[C@H]1C(C)C
InChIInChI=1S/C56H88O9P2/c1-34(2)45-24-18-41(30-40(45)11)16-17-42-19-25-48(37(7)8)53(31-42)61-66(58)62-54-32-43(59-12)20-26-49(54)56(57)50-27-21-44(60-13)33-55(50)65-67(63-51-28-38(9)14-22-46(51)35(3)4)64-52-29-39(10)15-23-47(52)36(5)6/h20-21,26-27,32-39,41-42,45-48,51-53,58H,11,14-19,22-25,28-31H2,1-10,12-13H3/t38-,39-,41-,42-,45+,46+,47+,48?,51-,52-,53-,66?/m1/s1
InChIKeyQOGNLPURAVLFNE-SMIJASQTSA-N
MW967.26 g/mol
LogP15.96
Rot. Bonds21

About [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

[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 (PubChem CID 142850432) has the molecular formula C56H88O9P2 and a molecular weight of 967.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142850432
Molecular FormulaC56H88O9P2
Molecular Weight967.26 g/mol
Exact Mass966.59
IUPAC Name[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
SMILESC=C1C[C@H](CC[C@@H]2CCC(C(C)C)[C@H](OP(O)Oc3cc(OC)ccc3C(=O)c3ccc(OC)cc3OP(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C2)CC[C@H]1C(C)C
InChIInChI=1S/C56H88O9P2/c1-34(2)45-24-18-41(30-40(45)11)16-17-42-19-25-48(37(7)8)53(31-42)61-66(58)62-54-32-43(59-12)20-26-49(54)56(57)50-27-21-44(60-13)33-55(50)65-67(63-51-28-38(9)14-22-46(51)35(3)4)64-52-29-39(10)15-23-47(52)36(5)6/h20-21,26-27,32-39,41-42,45-48,51-53,58H,11,14-19,22-25,28-31H2,1-10,12-13H3/t38-,39-,41-,42-,45+,46+,47+,48?,51-,52-,53-,66?/m1/s1
InChIKeyQOGNLPURAVLFNE-SMIJASQTSA-N
XLogP15.96
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.26
LogP ≤ 515.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 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-[[(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
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
1-(2,5-dimethoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 100922847
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(6-methoxynaphthalen-2-yl)propanoate
CID 84820404
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate
CID 102076289
(2R)-2-amino-N-[5-methoxy-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]phenyl]propanamide
CID 147318580
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
CID 58592321
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
[2-[2-bis(2-methoxyphenoxy)phosphanyloxybenzoyl]-5-methoxyphenyl] bis(2-methoxyphenyl) phosphite
CID 58931610
[2-[2-bis(2-methylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] bis(2-methylphenyl) phosphite
CID 58931668
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1C[C@H](CC[C@@H]2CCC(C(C)C)[C@H](OP(O)Oc3cc(OC)ccc3C(=O)c3ccc(OC)cc3OP(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C2)CC[C@H]1C(C)C.
What is the InChIKey of [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?
The InChIKey is QOGNLPURAVLFNE-SMIJASQTSA-N. The full InChI is InChI=1S/C56H88O9P2/c1-34(2)45-24-18-41(30-40(45)11)16-17-42-19-25-48(37(7)8)53(31-42)61-66(58)62-54-32-43(59-12)20-26-49(54)56(57)50-27-21-44(60-13)33-55(50)65-67(63-51-28-38(9)14-22-46(51)35(3)4)64-52-29-39(10)15-23-47(52)36(5)6/h20-21,26-27,32-39,41-42,45-48,51-53,58H,11,14-19,22-25,28-31H2,1-10,12-13H3/t38-,39-,41-,42-,45+,46+,47+,48?,51-,52-,53-,66?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 967.26 g/mol, XLogP of 15.96, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142850432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).