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

C22H29O2P — CID 98130025

IUPAC[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O2P/c1-17(2)21-15-14-18(3)16-22(21)24-25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21-,22+/m0/s1
InChIKeyYKGNSDOKNWFVRS-YUXAGFNASA-N
MW356.45 g/mol
LogP5.39
Rot. Bonds5

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

[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene (PubChem CID 98130025) has the molecular formula C22H29O2P and a molecular weight of 356.45 g/mol. Its IUPAC name is [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene.

Molecular Properties

Compound Name[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
PubChem CID98130025
Molecular FormulaC22H29O2P
Molecular Weight356.45 g/mol
Exact Mass356.19
IUPAC Name[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O2P/c1-17(2)21-15-14-18(3)16-22(21)24-25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21-,22+/m0/s1
InChIKeyYKGNSDOKNWFVRS-YUXAGFNASA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol
CID 127258096
2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
CID 127258140
1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
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
[cyclopentyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11617205
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702319
[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254
[cyclohexyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 139080801
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene
CID 132512875

Frequently Asked Questions

What is the IUPAC name of [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene?
The IUPAC name of [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene (CID 98130025) is [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene.
What is the SMILES notation for [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene?
The canonical SMILES for [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene is CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene?
The InChIKey is YKGNSDOKNWFVRS-YUXAGFNASA-N. The full InChI is InChI=1S/C22H29O2P/c1-17(2)21-15-14-18(3)16-22(21)24-25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21-,22+/m0/s1.
What are the key properties of [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene?
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene has a molecular weight of 356.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene is sourced from PubChem (CID 98130025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).