[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate

C12H18O8 — CID 91104690

IUPAC[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@@H]1O
InChIInChI=1S/C12H18O8/c1-5-9(18-6(2)13)10(19-7(3)14)11(12(16)17-5)20-8(4)15/h5,9-12,16H,1-4H3/t5?,9-,10-,11?,12-/m0/s1
InChIKeyQHOCNNVTMIFDFP-COPBMOSWSA-N
MW290.27 g/mol
LogP-0.48
Rot. Bonds3

About [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate

[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 91104690) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID91104690
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@@H]1O
InChIInChI=1S/C12H18O8/c1-5-9(18-6(2)13)10(19-7(3)14)11(12(16)17-5)20-8(4)15/h5,9-12,16H,1-4H3/t5?,9-,10-,11?,12-/m0/s1
InChIKeyQHOCNNVTMIFDFP-COPBMOSWSA-N
XLogP-0.48
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
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,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 134938300
[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate (CID 91104690) is [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@@H]1O.
What is the InChIKey of [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is QHOCNNVTMIFDFP-COPBMOSWSA-N. The full InChI is InChI=1S/C12H18O8/c1-5-9(18-6(2)13)10(19-7(3)14)11(12(16)17-5)20-8(4)15/h5,9-12,16H,1-4H3/t5?,9-,10-,11?,12-/m0/s1.
What are the key properties of [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate?
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 290.27 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 91104690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).