[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene

C22H38O5P2 — CID 11604696

IUPAC[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
SMILESCCOP(=O)(CC[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1)OCC
InChIInChI=1S/C22H38O5P2/c1-6-25-29(24,26-7-2)16-15-28(23,20-11-9-8-10-12-20)27-22-17-19(5)13-14-21(22)18(3)4/h8-12,18-19,21-22H,6-7,13-17H2,1-5H3/t19-,21+,22-,28+/m1/s1
InChIKeyDAOWQAIRISDLJR-YTBIZOFCSA-N
MW444.49 g/mol
LogP6.33
Rot. Bonds11

About [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene

[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene (PubChem CID 11604696) has the molecular formula C22H38O5P2 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene.

Molecular Properties

Compound Name[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
PubChem CID11604696
Molecular FormulaC22H38O5P2
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
SMILESCCOP(=O)(CC[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1)OCC
InChIInChI=1S/C22H38O5P2/c1-6-25-29(24,26-7-2)16-15-28(23,20-11-9-8-10-12-20)27-22-17-19(5)13-14-21(22)18(3)4/h8-12,18-19,21-22H,6-7,13-17H2,1-5H3/t19-,21+,22-,28+/m1/s1
InChIKeyDAOWQAIRISDLJR-YTBIZOFCSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triethoxy-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]ethyl]silane
CID 11655780
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene
CID 11582440
[[(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
N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine
CID 46702321
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942
4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11864676
4-ethoxy-N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11914102
N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-phenylmethanamine
CID 11909076

Frequently Asked Questions

What is the IUPAC name of [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene?
The IUPAC name of [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene (CID 11604696) is [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene.
What is the SMILES notation for [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene?
The canonical SMILES for [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene is CCOP(=O)(CC[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1)OCC.
What is the InChIKey of [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene?
The InChIKey is DAOWQAIRISDLJR-YTBIZOFCSA-N. The full InChI is InChI=1S/C22H38O5P2/c1-6-25-29(24,26-7-2)16-15-28(23,20-11-9-8-10-12-20)27-22-17-19(5)13-14-21(22)18(3)4/h8-12,18-19,21-22H,6-7,13-17H2,1-5H3/t19-,21+,22-,28+/m1/s1.
What are the key properties of [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene?
[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene has a molecular weight of 444.49 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene is sourced from PubChem (CID 11604696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).