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

C23H31O4P — CID 131848391

IUPAC4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
SMILESCOc1ccc(O)c([P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)c1
InChIInChI=1S/C23H31O4P/c1-16(2)20-12-10-17(3)14-22(20)27-28(25,19-8-6-5-7-9-19)23-15-18(26-4)11-13-21(23)24/h5-9,11,13,15-17,20,22,24H,10,12,14H2,1-4H3/t17-,20+,22-,28-/m1/s1
InChIKeyMRTCRCYVAYMDMZ-XLDJRBHFSA-N
MW402.47 g/mol
LogP5.11
Rot. Bonds6

About 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol

4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol (PubChem CID 131848391) has the molecular formula C23H31O4P and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
PubChem CID131848391
Molecular FormulaC23H31O4P
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
SMILESCOc1ccc(O)c([P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)c1
InChIInChI=1S/C23H31O4P/c1-16(2)20-12-10-17(3)14-22(20)27-28(25,19-8-6-5-7-9-19)23-15-18(26-4)11-13-21(23)24/h5-9,11,13,15-17,20,22,24H,10,12,14H2,1-4H3/t17-,20+,22-,28-/m1/s1
InChIKeyMRTCRCYVAYMDMZ-XLDJRBHFSA-N
XLogP5.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol
CID 127258096
[[(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-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
CID 127258140
1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702320
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]methylbenzene
CID 102262705
(1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine
CID 132583531
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol?
The IUPAC name of 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol (CID 131848391) is 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol.
What is the SMILES notation for 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol?
The canonical SMILES for 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol is COc1ccc(O)c([P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)c1.
What is the InChIKey of 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol?
The InChIKey is MRTCRCYVAYMDMZ-XLDJRBHFSA-N. The full InChI is InChI=1S/C23H31O4P/c1-16(2)20-12-10-17(3)14-22(20)27-28(25,19-8-6-5-7-9-19)23-15-18(26-4)11-13-21(23)24/h5-9,11,13,15-17,20,22,24H,10,12,14H2,1-4H3/t17-,20+,22-,28-/m1/s1.
What are the key properties of 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol?
4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol has a molecular weight of 402.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol is sourced from PubChem (CID 131848391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).