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

C22H29O4P — CID 127258096

IUPAC2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(c1ccccc1)c1cc(O)ccc1O
InChIInChI=1S/C22H29O4P/c1-15(2)19-11-9-16(3)13-21(19)26-27(25,18-7-5-4-6-8-18)22-14-17(23)10-12-20(22)24/h4-8,10,12,14-16,19,21,23-24H,9,11,13H2,1-3H3/t16-,19+,21-,27?/m1/s1
InChIKeyJBEZNBGBRIUBOO-GYWMAEQFSA-N
MW388.44 g/mol
LogP4.80
Rot. Bonds5

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

2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol (PubChem CID 127258096) has the molecular formula C22H29O4P and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol
PubChem CID127258096
Molecular FormulaC22H29O4P
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(c1ccccc1)c1cc(O)ccc1O
InChIInChI=1S/C22H29O4P/c1-15(2)19-11-9-16(3)13-21(19)26-27(25,18-7-5-4-6-8-18)22-14-17(23)10-12-20(22)24/h4-8,10,12,14-16,19,21,23-24H,9,11,13H2,1-3H3/t16-,19+,21-,27?/m1/s1
InChIKeyJBEZNBGBRIUBOO-GYWMAEQFSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
CID 131848391
[[(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
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol
CID 131847888
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
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
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]oxybenzene
CID 46702319
[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol?
The IUPAC name of 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol (CID 127258096) is 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol.
What is the SMILES notation for 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol?
The canonical SMILES for 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(c1ccccc1)c1cc(O)ccc1O.
What is the InChIKey of 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol?
The InChIKey is JBEZNBGBRIUBOO-GYWMAEQFSA-N. The full InChI is InChI=1S/C22H29O4P/c1-15(2)19-11-9-16(3)13-21(19)26-27(25,18-7-5-4-6-8-18)22-14-17(23)10-12-20(22)24/h4-8,10,12,14-16,19,21,23-24H,9,11,13H2,1-3H3/t16-,19+,21-,27?/m1/s1.
What are the key properties of 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol?
2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol has a molecular weight of 388.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene-1,4-diol is sourced from PubChem (CID 127258096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).