[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate

C14H21IO8 — CID 101256995

IUPAC[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate
SMILESCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1I
InChIInChI=1S/C14H21IO8/c1-5-19-14-11(15)13(22-9(4)18)12(21-8(3)17)10(23-14)6-20-7(2)16/h10-14H,5-6H2,1-4H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyFGANDFLEEDHMIB-ITGHMWBKSA-N
MW444.22 g/mol
LogP0.98
Rot. Bonds6

About [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate (PubChem CID 101256995) has the molecular formula C14H21IO8 and a molecular weight of 444.22 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate
PubChem CID101256995
Molecular FormulaC14H21IO8
Molecular Weight444.22 g/mol
Exact Mass444.03
IUPAC Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate
SMILESCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1I
InChIInChI=1S/C14H21IO8/c1-5-19-14-11(15)13(22-9(4)18)12(21-8(3)17)10(23-14)6-20-7(2)16/h10-14H,5-6H2,1-4H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyFGANDFLEEDHMIB-ITGHMWBKSA-N
XLogP0.98
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate
CID 135036479
[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11136400
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate (CID 101256995) is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate is CCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1I.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate?
The InChIKey is FGANDFLEEDHMIB-ITGHMWBKSA-N. The full InChI is InChI=1S/C14H21IO8/c1-5-19-14-11(15)13(22-9(4)18)12(21-8(3)17)10(23-14)6-20-7(2)16/h10-14H,5-6H2,1-4H3/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate has a molecular weight of 444.22 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate is sourced from PubChem (CID 101256995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).