(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol

C29H47O4P — CID 124771319

IUPAC(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C29H47O4P/c1-20(2)25-15-12-22(5)18-27(25)32-34(31,29(30)17-14-24-10-8-7-9-11-24)33-28-19-23(6)13-16-26(28)21(3)4/h7-11,14,17,20-23,25-30H,12-13,15-16,18-19H2,1-6H3/b17-14+/t22-,23-,25-,26+,27-,28-,29-,34?/m1/s1
InChIKeyLULHSQHFOAPDAQ-LPDVCDINSA-N
MW490.67 g/mol
LogP8.17
Rot. Bonds9

About (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol

(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol (PubChem CID 124771319) has the molecular formula C29H47O4P and a molecular weight of 490.67 g/mol. Its IUPAC name is (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol
PubChem CID124771319
Molecular FormulaC29H47O4P
Molecular Weight490.67 g/mol
Exact Mass490.32
IUPAC Name(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C29H47O4P/c1-20(2)25-15-12-22(5)18-27(25)32-34(31,29(30)17-14-24-10-8-7-9-11-24)33-28-19-23(6)13-16-26(28)21(3)4/h7-11,14,17,20-23,25-30H,12-13,15-16,18-19H2,1-6H3/b17-14+/t22-,23-,25-,26+,27-,28-,29-,34?/m1/s1
InChIKeyLULHSQHFOAPDAQ-LPDVCDINSA-N
XLogP8.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

[(E)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]ethenyl]benzene
CID 121493806
[[(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
(E,1S)-1-(5-methyl-2-propan-2-ylcyclohexyl)-3-phenylprop-2-en-1-ol
CID 101174954
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol
CID 124721035
[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
(S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 98346337
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702319
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942
(R)-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethanol
CID 42223995

Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol?
The IUPAC name of (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol (CID 124771319) is (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol?
The InChIKey is LULHSQHFOAPDAQ-LPDVCDINSA-N. The full InChI is InChI=1S/C29H47O4P/c1-20(2)25-15-12-22(5)18-27(25)32-34(31,29(30)17-14-24-10-8-7-9-11-24)33-28-19-23(6)13-16-26(28)21(3)4/h7-11,14,17,20-23,25-30H,12-13,15-16,18-19H2,1-6H3/b17-14+/t22-,23-,25-,26+,27-,28-,29-,34?/m1/s1.
What are the key properties of (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol?
(E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol has a molecular weight of 490.67 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 124771319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).