[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate

C20H29O3P — CID 13256475

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate
SMILESC=C[P@@](=O)(CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C20H29O3P/c1-5-24(22,17-9-7-6-8-10-17)14-20(21)23-19-13-16(4)11-12-18(19)15(2)3/h5-10,15-16,18-19H,1,11-14H2,2-4H3/t16-,18+,19-,24-/m1/s1
InChIKeyANMPTNPZGPNOBH-HOBQYKGVSA-N
MW348.42 g/mol
LogP4.82
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate (PubChem CID 13256475) has the molecular formula C20H29O3P and a molecular weight of 348.42 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate
PubChem CID13256475
Molecular FormulaC20H29O3P
Molecular Weight348.42 g/mol
Exact Mass348.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate
SMILESC=C[P@@](=O)(CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C20H29O3P/c1-5-24(22,17-9-7-6-8-10-17)14-20(21)23-19-13-16(4)11-12-18(19)15(2)3/h5-10,15-16,18-19H,1,11-14H2,2-4H3/t16-,18+,19-,24-/m1/s1
InChIKeyANMPTNPZGPNOBH-HOBQYKGVSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[[(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
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate (CID 13256475) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate is C=C[P@@](=O)(CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate?
The InChIKey is ANMPTNPZGPNOBH-HOBQYKGVSA-N. The full InChI is InChI=1S/C20H29O3P/c1-5-24(22,17-9-7-6-8-10-17)14-20(21)23-19-13-16(4)11-12-18(19)15(2)3/h5-10,15-16,18-19H,1,11-14H2,2-4H3/t16-,18+,19-,24-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate has a molecular weight of 348.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate is sourced from PubChem (CID 13256475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).