[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate

C17H24O11 — CID 90402087

IUPAC[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)OC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H24O11/c1-8(18)23-7-17(6)15(26-11(4)21)13(24-9(2)19)14(25-10(3)20)16(28-17)27-12(5)22/h13-16H,7H2,1-6H3/t13-,14+,15-,16?,17-/m1/s1
InChIKeyLJHXOCCSJHRANZ-QQXWRGTKSA-N
MW404.37 g/mol
LogP0.02
Rot. Bonds6

About [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate (PubChem CID 90402087) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
PubChem CID90402087
Molecular FormulaC17H24O11
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)OC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H24O11/c1-8(18)23-7-17(6)15(26-11(4)21)13(24-9(2)19)14(25-10(3)20)16(28-17)27-12(5)22/h13-16H,7H2,1-6H3/t13-,14+,15-,16?,17-/m1/s1
InChIKeyLJHXOCCSJHRANZ-QQXWRGTKSA-N
XLogP0.02
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543
(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 23241411
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 23241412
[(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate
CID 163263260
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(1R,2R,3S,4R,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10318137
[(1S,2S,3R,4S,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10362888
[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
CID 91082110
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate (CID 90402087) is [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@@]1(C)OC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate?
The InChIKey is LJHXOCCSJHRANZ-QQXWRGTKSA-N. The full InChI is InChI=1S/C17H24O11/c1-8(18)23-7-17(6)15(26-11(4)21)13(24-9(2)19)14(25-10(3)20)16(28-17)27-12(5)22/h13-16H,7H2,1-6H3/t13-,14+,15-,16?,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate has a molecular weight of 404.37 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 90402087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).