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

C12H18O8 — CID 12903122

IUPAC[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O)C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O8/c1-6(13)17-5-10-12(19-8(3)15)9(18-7(2)14)4-11(16)20-10/h9-12,16H,4-5H2,1-3H3/t9-,10?,11+,12-/m0/s1
InChIKeyKQMOFVGDOWGPPD-BEZGRXCVSA-N
MW290.27 g/mol
LogP-0.48
Rot. Bonds4

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

[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 12903122) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
PubChem CID12903122
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O)C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O8/c1-6(13)17-5-10-12(19-8(3)15)9(18-7(2)14)4-11(16)20-10/h9-12,16H,4-5H2,1-3H3/t9-,10?,11+,12-/m0/s1
InChIKeyKQMOFVGDOWGPPD-BEZGRXCVSA-N
XLogP-0.48
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate
CID 177338031
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate (CID 12903122) is [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O)C[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is KQMOFVGDOWGPPD-BEZGRXCVSA-N. The full InChI is InChI=1S/C12H18O8/c1-6(13)17-5-10-12(19-8(3)15)9(18-7(2)14)4-11(16)20-10/h9-12,16H,4-5H2,1-3H3/t9-,10?,11+,12-/m0/s1.
What are the key properties of [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate?
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 290.27 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 12903122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).