[(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate

C14H26FO9P — CID 122453772

IUPAC[(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate
SMILESCCOP(=O)(CO[C@H](COC(C)=O)O[C@@H](OC(C)=O)[C@H](C)F)OCC
InChIInChI=1S/C14H26FO9P/c1-6-21-25(18,22-7-2)9-20-13(8-19-11(4)16)24-14(10(3)15)23-12(5)17/h10,13-14H,6-9H2,1-5H3/t10-,13-,14+/m0/s1
InChIKeyWAINPOVVPZRVSR-LEWSCRJBSA-N
MW388.33 g/mol
LogP2.38
Rot. Bonds13

About [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate

[(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate (PubChem CID 122453772) has the molecular formula C14H26FO9P and a molecular weight of 388.33 g/mol. Its IUPAC name is [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate
PubChem CID122453772
Molecular FormulaC14H26FO9P
Molecular Weight388.33 g/mol
Exact Mass388.13
IUPAC Name[(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate
SMILESCCOP(=O)(CO[C@H](COC(C)=O)O[C@@H](OC(C)=O)[C@H](C)F)OCC
InChIInChI=1S/C14H26FO9P/c1-6-21-25(18,22-7-2)9-20-13(8-19-11(4)16)24-14(10(3)15)23-12(5)17/h10,13-14H,6-9H2,1-5H3/t10-,13-,14+/m0/s1
InChIKeyWAINPOVVPZRVSR-LEWSCRJBSA-N
XLogP2.38
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-2-methoxy-2-oxoethyl)-ethoxyphosphinic acid
CID 140811008
[3-acetyloxy-2-(1-acetyloxy-2-fluoroethoxy)propyl] acetate
CID 129214216
diethoxyphosphorylmethyl propanoate
CID 12709685
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate
CID 12063673
(1-acetyloxy-2-oxopropyl)-ethoxyphosphinic acid
CID 140811017
2,3-diacetyloxypropyl hydrogen phosphate
CID 22956793
[1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid
CID 54489105
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate?
The IUPAC name of [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate (CID 122453772) is [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate.
What is the SMILES notation for [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate?
The canonical SMILES for [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate is CCOP(=O)(CO[C@H](COC(C)=O)O[C@@H](OC(C)=O)[C@H](C)F)OCC.
What is the InChIKey of [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate?
The InChIKey is WAINPOVVPZRVSR-LEWSCRJBSA-N. The full InChI is InChI=1S/C14H26FO9P/c1-6-21-25(18,22-7-2)9-20-13(8-19-11(4)16)24-14(10(3)15)23-12(5)17/h10,13-14H,6-9H2,1-5H3/t10-,13-,14+/m0/s1.
What are the key properties of [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate?
[(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate has a molecular weight of 388.33 g/mol, XLogP of 2.38, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate is sourced from PubChem (CID 122453772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).