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

C9H16O7 — CID 70987499

IUPAC[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1OC(COC(C)=O)[C@@H](O)C(O)C1O
InChIInChI=1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5?,6-,7?,8?,9-/m1/s1
InChIKeyPBSHTCWJMNLCFN-LXMFVISSSA-N
MW236.22 g/mol
LogP-2.00
Rot. Bonds3

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

[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 70987499) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID70987499
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1OC(COC(C)=O)[C@@H](O)C(O)C1O
InChIInChI=1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5?,6-,7?,8?,9-/m1/s1
InChIKeyPBSHTCWJMNLCFN-LXMFVISSSA-N
XLogP-2.00
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
CID 101135670
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
CID 101135667
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
CID 101247131
[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121421593

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate (CID 70987499) is [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1OC(COC(C)=O)[C@@H](O)C(O)C1O.
What is the InChIKey of [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is PBSHTCWJMNLCFN-LXMFVISSSA-N. The full InChI is InChI=1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5?,6-,7?,8?,9-/m1/s1.
What are the key properties of [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate?
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 236.22 g/mol, XLogP of -2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 70987499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).