(2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide

C21H27O3P — CID 159484392

IUPAC(2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide
SMILESCC[C@H]1O[P@@](=O)(c2ccccc2)[C@H](C)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H27O3P/c1-4-20-16(2)21(23-15-18-11-7-5-8-12-18)17(3)25(22,24-20)19-13-9-6-10-14-19/h5-14,16-17,20-21H,4,15H2,1-3H3/t16-,17-,20-,21+,25-/m1/s1
InChIKeyLXKBWJQNFXRMCJ-CALCFPFYSA-N
MW358.42 g/mol
LogP5.01
Rot. Bonds5

About (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide

(2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 159484392) has the molecular formula C21H27O3P and a molecular weight of 358.42 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide
PubChem CID159484392
Molecular FormulaC21H27O3P
Molecular Weight358.42 g/mol
Exact Mass358.17
IUPAC Name(2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide
SMILESCC[C@H]1O[P@@](=O)(c2ccccc2)[C@H](C)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H27O3P/c1-4-20-16(2)21(23-15-18-11-7-5-8-12-18)17(3)25(22,24-20)19-13-9-6-10-14-19/h5-14,16-17,20-21H,4,15H2,1-3H3/t16-,17-,20-,21+,25-/m1/s1
InChIKeyLXKBWJQNFXRMCJ-CALCFPFYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide with MolForge

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Launch Full Analysis

Related Compounds

3-azido-6-ethyl-5-methyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide
CID 118602915
(5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol
CID 59585304
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806
(2S,3S,4S,5S,6R)-3-bromo-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide
CID 122195669
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
[(3R,4R,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]methanol
CID 174153826
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide (CID 159484392) is (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide is CC[C@H]1O[P@@](=O)(c2ccccc2)[C@H](C)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is LXKBWJQNFXRMCJ-CALCFPFYSA-N. The full InChI is InChI=1S/C21H27O3P/c1-4-20-16(2)21(23-15-18-11-7-5-8-12-18)17(3)25(22,24-20)19-13-9-6-10-14-19/h5-14,16-17,20-21H,4,15H2,1-3H3/t16-,17-,20-,21+,25-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide?
(2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 358.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 159484392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).