[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium

C30H36O2P+ — CID 98143975

IUPAC[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O2P/c1-23(2)28-20-19-24(3)21-29(28)32-30(31)22-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,23-24,28-29H,19-22H2,1-3H3/q+1/t24-,28-,29+/m0/s1
InChIKeyOVJOEFOKERIQPI-RVVSJWLRSA-N
MW459.59 g/mol
LogP5.98
Rot. Bonds7

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

[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium (PubChem CID 98143975) has the molecular formula C30H36O2P+ and a molecular weight of 459.59 g/mol. Its IUPAC name is [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
PubChem CID98143975
Molecular FormulaC30H36O2P+
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O2P/c1-23(2)28-20-19-24(3)21-29(28)32-30(31)22-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,23-24,28-29H,19-22H2,1-3H3/q+1/t24-,28-,29+/m0/s1
InChIKeyOVJOEFOKERIQPI-RVVSJWLRSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium?
The IUPAC name of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium (CID 98143975) is [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium.
What is the SMILES notation for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium?
The canonical SMILES for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium is CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium?
The InChIKey is OVJOEFOKERIQPI-RVVSJWLRSA-N. The full InChI is InChI=1S/C30H36O2P/c1-23(2)28-20-19-24(3)21-29(28)32-30(31)22-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,23-24,28-29H,19-22H2,1-3H3/q+1/t24-,28-,29+/m0/s1.
What are the key properties of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium?
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium has a molecular weight of 459.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium is sourced from PubChem (CID 98143975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).