(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol

C25H49O4P — CID 124721035

IUPAC(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-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)(C)C
InChIInChI=1S/C25H49O4P/c1-16(2)20-12-10-18(5)14-22(20)28-30(27,24(26)25(7,8)9)29-23-15-19(6)11-13-21(23)17(3)4/h16-24,26H,10-15H2,1-9H3/t18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyMFXRPKFYWKDYMI-LIVHYKCWSA-N
MW444.64 g/mol
LogP7.50
Rot. Bonds7

About (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol

(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol (PubChem CID 124721035) has the molecular formula C25H49O4P and a molecular weight of 444.64 g/mol. Its IUPAC name is (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol
PubChem CID124721035
Molecular FormulaC25H49O4P
Molecular Weight444.64 g/mol
Exact Mass444.34
IUPAC Name(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-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)(C)C
InChIInChI=1S/C25H49O4P/c1-16(2)20-12-10-18(5)14-22(20)28-30(27,24(26)25(7,8)9)29-23-15-19(6)11-13-21(23)17(3)4/h16-24,26H,10-15H2,1-9H3/t18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyMFXRPKFYWKDYMI-LIVHYKCWSA-N
XLogP7.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 57.50
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

(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
(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
CID 54119875
(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
(R)-[4-(dimethylamino)phenyl]-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124724089
(S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 98341716
(S)-(2,4-dichlorophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 98345031
methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
CID 11190116
1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethane-1,1-diol
CID 143659959
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
(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
(R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 42427819
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514

Frequently Asked Questions

What is the IUPAC name of (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol?
The IUPAC name of (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol (CID 124721035) is (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol?
The canonical SMILES for (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-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)(C)C.
What is the InChIKey of (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol?
The InChIKey is MFXRPKFYWKDYMI-LIVHYKCWSA-N. The full InChI is InChI=1S/C25H49O4P/c1-16(2)20-12-10-18(5)14-22(20)28-30(27,24(26)25(7,8)9)29-23-15-19(6)11-13-21(23)17(3)4/h16-24,26H,10-15H2,1-9H3/t18-,19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol?
(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol has a molecular weight of 444.64 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 124721035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).