(2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane

C14H26IO5P — CID 57074889

IUPAC(2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane
SMILESCCOP(=O)(C=C[C@H](CI)CO[C@@H]1CCCCO1)OCC
InChIInChI=1S/C14H26IO5P/c1-3-19-21(16,20-4-2)10-8-13(11-15)12-18-14-7-5-6-9-17-14/h8,10,13-14H,3-7,9,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyDHIXHBMAQJPWOT-ZIAGYGMSSA-N
MW432.24 g/mol
LogP4.36
Rot. Bonds10

About (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane

(2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane (PubChem CID 57074889) has the molecular formula C14H26IO5P and a molecular weight of 432.24 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane.

Molecular Properties

Compound Name(2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane
PubChem CID57074889
Molecular FormulaC14H26IO5P
Molecular Weight432.24 g/mol
Exact Mass432.06
IUPAC Name(2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane
SMILESCCOP(=O)(C=C[C@H](CI)CO[C@@H]1CCCCO1)OCC
InChIInChI=1S/C14H26IO5P/c1-3-19-21(16,20-4-2)10-8-13(11-15)12-18-14-7-5-6-9-17-14/h8,10,13-14H,3-7,9,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyDHIXHBMAQJPWOT-ZIAGYGMSSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-diethoxyphosphoryl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol
CID 57123130
1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione
CID 54387676
2-[(2R)-4-iodo-2-methylbutoxy]oxane
CID 11779415
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481
2-(2-propylpentoxy)oxane
CID 175998246
magnesium;2-ethoxyoxane;dichloride
CID 158421621
2-[(E,2R)-4-iodo-2-methylpent-3-enoxy]oxane
CID 10870601
3-methyl-4-(oxan-2-yloxy)butanal
CID 58732523
1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one
CID 121355402
2-[(2R)-2-methylpentoxy]oxane
CID 57327472
2-(1-diethoxyphosphorylbut-3-enoxy)oxane
CID 11335314
(2S)-2-(10-diethoxyphosphoryldecoxy)oxolane
CID 129383709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane?
The IUPAC name of (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane (CID 57074889) is (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane.
What is the SMILES notation for (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane?
The canonical SMILES for (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane is CCOP(=O)(C=C[C@H](CI)CO[C@@H]1CCCCO1)OCC.
What is the InChIKey of (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane?
The InChIKey is DHIXHBMAQJPWOT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H26IO5P/c1-3-19-21(16,20-4-2)10-8-13(11-15)12-18-14-7-5-6-9-17-14/h8,10,13-14H,3-7,9,11-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane?
(2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane has a molecular weight of 432.24 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane is sourced from PubChem (CID 57074889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).