2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene

C25H35O3P — CID 131849135

IUPAC2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Oc1ccccc1)C(C)(C)c1ccccc1
InChIInChI=1S/C25H35O3P/c1-19(2)23-17-16-20(3)18-24(23)28-29(26,27-22-14-10-7-11-15-22)25(4,5)21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3/t20-,23+,24-,29+/m1/s1
InChIKeyRXESIZTVVFFEOV-GEHWWWAJSA-N
MW414.53 g/mol
LogP7.67
Rot. Bonds7

About 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene

2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene (PubChem CID 131849135) has the molecular formula C25H35O3P and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene.

Molecular Properties

Compound Name2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene
PubChem CID131849135
Molecular FormulaC25H35O3P
Molecular Weight414.53 g/mol
Exact Mass414.23
IUPAC Name2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Oc1ccccc1)C(C)(C)c1ccccc1
InChIInChI=1S/C25H35O3P/c1-19(2)23-17-16-20(3)18-24(23)28-29(26,27-22-14-10-7-11-15-22)25(4,5)21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3/t20-,23+,24-,29+/m1/s1
InChIKeyRXESIZTVVFFEOV-GEHWWWAJSA-N
XLogP7.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene with MolForge

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Related Compounds

[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702319
1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
[[(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
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942
1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702320
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
[cyclopentyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11617205
[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene?
The IUPAC name of 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene (CID 131849135) is 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene.
What is the SMILES notation for 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene?
The canonical SMILES for 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Oc1ccccc1)C(C)(C)c1ccccc1.
What is the InChIKey of 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene?
The InChIKey is RXESIZTVVFFEOV-GEHWWWAJSA-N. The full InChI is InChI=1S/C25H35O3P/c1-19(2)23-17-16-20(3)18-24(23)28-29(26,27-22-14-10-7-11-15-22)25(4,5)21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3/t20-,23+,24-,29+/m1/s1.
What are the key properties of 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene?
2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene has a molecular weight of 414.53 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene is sourced from PubChem (CID 131849135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).