[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate

C25H33O3P — CID 154718116

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate
SMILESCOc1ccccc1P(CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C25H33O3P/c1-18(2)21-15-14-19(3)16-23(21)28-25(26)17-29(20-10-6-5-7-11-20)24-13-9-8-12-22(24)27-4/h5-13,18-19,21,23H,14-17H2,1-4H3/t19-,21+,23-,29?/m1/s1
InChIKeyGKCYHVLBCVBMJJ-RASNBTFVSA-N
MW412.51 g/mol
LogP5.13
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate (PubChem CID 154718116) has the molecular formula C25H33O3P and a molecular weight of 412.51 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate
PubChem CID154718116
Molecular FormulaC25H33O3P
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate
SMILESCOc1ccccc1P(CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C25H33O3P/c1-18(2)21-15-14-19(3)16-23(21)28-25(26)17-29(20-10-6-5-7-11-20)24-13-9-8-12-22(24)27-4/h5-13,18-19,21,23H,14-17H2,1-4H3/t19-,21+,23-,29?/m1/s1
InChIKeyGKCYHVLBCVBMJJ-RASNBTFVSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[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,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-methoxyphenyl)-N-methylcarbamate
CID 58534396
[(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
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
(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-[(2-methoxyphenyl)-phenylphosphanyl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate (CID 154718116) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate is COc1ccccc1P(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-[(2-methoxyphenyl)-phenylphosphanyl]acetate?
The InChIKey is GKCYHVLBCVBMJJ-RASNBTFVSA-N. The full InChI is InChI=1S/C25H33O3P/c1-18(2)21-15-14-19(3)16-23(21)28-25(26)17-29(20-10-6-5-7-11-20)24-13-9-8-12-22(24)27-4/h5-13,18-19,21,23H,14-17H2,1-4H3/t19-,21+,23-,29?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate has a molecular weight of 412.51 g/mol, XLogP of 5.13, 7 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-[(2-methoxyphenyl)-phenylphosphanyl]acetate is sourced from PubChem (CID 154718116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).