[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate

C20H31O5P — CID 135049705

IUPAC[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
SMILESCOP(=O)(CC(=O)OC1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)OC
InChIInChI=1S/C20H31O5P/c1-15-11-12-17(20(2,3)16-9-7-6-8-10-16)18(13-15)25-19(21)14-26(22,23-4)24-5/h6-10,15,17-18H,11-14H2,1-5H3/t15-,17-,18?/m1/s1
InChIKeyASGMRAURJFEUIO-KOFGWKMWSA-N
MW382.44 g/mol
LogP4.80
Rot. Bonds7

About [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate

[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate (PubChem CID 135049705) has the molecular formula C20H31O5P and a molecular weight of 382.44 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
PubChem CID135049705
Molecular FormulaC20H31O5P
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
SMILESCOP(=O)(CC(=O)OC1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)OC
InChIInChI=1S/C20H31O5P/c1-15-11-12-17(20(2,3)16-9-7-6-8-10-16)18(13-15)25-19(21)14-26(22,23-4)24-5/h6-10,15,17-18H,11-14H2,1-5H3/t15-,17-,18?/m1/s1
InChIKeyASGMRAURJFEUIO-KOFGWKMWSA-N
XLogP4.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 11824011
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
ethane;2-(2-methoxy-4-methylcyclohexyl)propan-2-ylbenzene
CID 155710062

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate?
The IUPAC name of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate (CID 135049705) is [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate?
The canonical SMILES for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate is COP(=O)(CC(=O)OC1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)OC.
What is the InChIKey of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate?
The InChIKey is ASGMRAURJFEUIO-KOFGWKMWSA-N. The full InChI is InChI=1S/C20H31O5P/c1-15-11-12-17(20(2,3)16-9-7-6-8-10-16)18(13-15)25-19(21)14-26(22,23-4)24-5/h6-10,15,17-18H,11-14H2,1-5H3/t15-,17-,18?/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate?
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate has a molecular weight of 382.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate is sourced from PubChem (CID 135049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).