[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene

C22H29O3P — CID 46702319

IUPAC[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O3P/c1-17(2)21-15-14-18(3)16-22(21)25-26(23,20-12-8-5-9-13-20)24-19-10-6-4-7-11-19/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22-,26+/m1/s1
InChIKeySIERNBHNEJQABC-KGPRRQHISA-N
MW372.45 g/mol
LogP6.06
Rot. Bonds6

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

[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene (PubChem CID 46702319) has the molecular formula C22H29O3P and a molecular weight of 372.45 g/mol. Its IUPAC name is [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene.

Molecular Properties

Compound Name[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
PubChem CID46702319
Molecular FormulaC22H29O3P
Molecular Weight372.45 g/mol
Exact Mass372.19
IUPAC Name[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O3P/c1-17(2)21-15-14-18(3)16-22(21)25-26(23,20-12-8-5-9-13-20)24-19-10-6-4-7-11-19/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22-,26+/m1/s1
InChIKeySIERNBHNEJQABC-KGPRRQHISA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702320
[[(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
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxynaphthalene
CID 127258138
2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene
CID 131849135
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
[cyclohexyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 139080801

Frequently Asked Questions

What is the IUPAC name of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene?
The IUPAC name of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene (CID 46702319) is [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene.
What is the SMILES notation for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene?
The canonical SMILES for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Oc1ccccc1)c1ccccc1.
What is the InChIKey of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene?
The InChIKey is SIERNBHNEJQABC-KGPRRQHISA-N. The full InChI is InChI=1S/C22H29O3P/c1-17(2)21-15-14-18(3)16-22(21)25-26(23,20-12-8-5-9-13-20)24-19-10-6-4-7-11-19/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22-,26+/m1/s1.
What are the key properties of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene?
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene has a molecular weight of 372.45 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene is sourced from PubChem (CID 46702319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).