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

C23H31O2P — CID 102262705

IUPAC[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H31O2P/c1-18(2)22-15-14-19(3)16-23(22)25-26(24,21-12-8-5-9-13-21)17-20-10-6-4-7-11-20/h4-13,18-19,22-23H,14-17H2,1-3H3/t19-,22+,23-,26?/m1/s1
InChIKeyBFLSVDNPYXRHFO-WTLZMQLMSA-N
MW370.47 g/mol
LogP6.27
Rot. Bonds6

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

[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene (PubChem CID 102262705) has the molecular formula C23H31O2P and a molecular weight of 370.47 g/mol. Its IUPAC name is [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene.

Molecular Properties

Compound Name[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
PubChem CID102262705
Molecular FormulaC23H31O2P
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H31O2P/c1-18(2)22-15-14-19(3)16-23(22)25-26(24,21-12-8-5-9-13-21)17-20-10-6-4-7-11-20/h4-13,18-19,22-23H,14-17H2,1-3H3/t19-,22+,23-,26?/m1/s1
InChIKeyBFLSVDNPYXRHFO-WTLZMQLMSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 56.27
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,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11604696
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene
CID 11582440
N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-phenylmethanamine
CID 11909076
triethoxy-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]ethyl]silane
CID 11655780
[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254
1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
[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
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

Frequently Asked Questions

What is the IUPAC name of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene?
The IUPAC name of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene (CID 102262705) is [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene.
What is the SMILES notation for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene?
The canonical SMILES for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene?
The InChIKey is BFLSVDNPYXRHFO-WTLZMQLMSA-N. The full InChI is InChI=1S/C23H31O2P/c1-18(2)22-15-14-19(3)16-23(22)25-26(24,21-12-8-5-9-13-21)17-20-10-6-4-7-11-20/h4-13,18-19,22-23H,14-17H2,1-3H3/t19-,22+,23-,26?/m1/s1.
What are the key properties of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene?
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene has a molecular weight of 370.47 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene is sourced from PubChem (CID 102262705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).