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

C54H94O8P2 — CID 142850261

IUPACethane;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
SMILESCC.CC.CC(C)C1CCCCC1.CCC1CCCCC1.COc1ccc(C(=O)c2ccccc2OP(O)OC2CCCC[C@H]2C(C)C)c(OP(O)OC2CC(C)CCC2C(C)C)c1
InChIInChI=1S/C33H48O8P2.C9H18.C8H16.2C2H6/c1-21(2)25-11-7-9-13-29(25)38-42(35)39-30-14-10-8-12-27(30)33(34)28-18-16-24(37-6)20-32(28)41-43(36)40-31-19-23(5)15-17-26(31)22(3)4;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;2*1-2/h8,10,12,14,16,18,20-23,25-26,29,31,35-36H,7,9,11,13,15,17,19H2,1-6H3;8-9H,3-7H2,1-2H3;8H,2-7H2,1H3;2*1-2H3/t23?,25-,26?,29?,31?,42?,43?;;;;/m0..../s1
InChIKeyPYGUHGHUBIZBAL-QMSMIHIJSA-N
MW933.29 g/mol
LogP17.08
Rot. Bonds15

About 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

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 (PubChem CID 142850261) has the molecular formula C54H94O8P2 and a molecular weight of 933.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142850261
Molecular FormulaC54H94O8P2
Molecular Weight933.29 g/mol
Exact Mass932.64
IUPAC Nameethane;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
SMILESCC.CC.CC(C)C1CCCCC1.CCC1CCCCC1.COc1ccc(C(=O)c2ccccc2OP(O)OC2CCCC[C@H]2C(C)C)c(OP(O)OC2CC(C)CCC2C(C)C)c1
InChIInChI=1S/C33H48O8P2.C9H18.C8H16.2C2H6/c1-21(2)25-11-7-9-13-29(25)38-42(35)39-30-14-10-8-12-27(30)33(34)28-18-16-24(37-6)20-32(28)41-43(36)40-31-19-23(5)15-17-26(31)22(3)4;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;2*1-2/h8,10,12,14,16,18,20-23,25-26,29,31,35-36H,7,9,11,13,15,17,19H2,1-6H3;8-9H,3-7H2,1-2H3;8H,2-7H2,1H3;2*1-2H3/t23?,25-,26?,29?,31?,42?,43?;;;;/m0..../s1
InChIKeyPYGUHGHUBIZBAL-QMSMIHIJSA-N
XLogP17.08
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.29
LogP ≤ 517.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
[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] naphthalene-2,3-dicarboxylate
CID 10390964
[2-[2-bis(2-methoxyphenoxy)phosphanyloxybenzoyl]-5-methoxyphenyl] bis(2-methoxyphenyl) phosphite
CID 58931610
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472
4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
CID 131848391
[2-[2-bis(2-methylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] bis(2-methylphenyl) phosphite
CID 58931668
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
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate
CID 154718116
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC(C)C1CCCCC1.CCC1CCCCC1.COc1ccc(C(=O)c2ccccc2OP(O)OC2CCCC[C@H]2C(C)C)c(OP(O)OC2CC(C)CCC2C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is PYGUHGHUBIZBAL-QMSMIHIJSA-N. The full InChI is InChI=1S/C33H48O8P2.C9H18.C8H16.2C2H6/c1-21(2)25-11-7-9-13-29(25)38-42(35)39-30-14-10-8-12-27(30)33(34)28-18-16-24(37-6)20-32(28)41-43(36)40-31-19-23(5)15-17-26(31)22(3)4;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;2*1-2/h8,10,12,14,16,18,20-23,25-26,29,31,35-36H,7,9,11,13,15,17,19H2,1-6H3;8-9H,3-7H2,1-2H3;8H,2-7H2,1H3;2*1-2H3/t23?,25-,26?,29?,31?,42?,43?;;;;/m0..../s1.
What are the key properties of 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?
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 has a molecular weight of 933.29 g/mol, XLogP of 17.08, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142850261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).