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

C9H16O6 — CID 21307891

IUPAC[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
SMILESCOC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H16O6/c1-4-6(11)7(12)8(15-5(2)10)9(13-3)14-4/h4,6-9,11-12H,1-3H3/t4-,6+,7+,8-,9?/m0/s1
InChIKeyDCSCRCDZNDSOJM-LYQIAGQMSA-N
MW220.22 g/mol
LogP-0.97
Rot. Bonds2

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

[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate (PubChem CID 21307891) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
PubChem CID21307891
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
SMILESCOC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H16O6/c1-4-6(11)7(12)8(15-5(2)10)9(13-3)14-4/h4,6-9,11-12H,1-3H3/t4-,6+,7+,8-,9?/m0/s1
InChIKeyDCSCRCDZNDSOJM-LYQIAGQMSA-N
XLogP-0.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate (CID 21307891) is [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate is COC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate?
The InChIKey is DCSCRCDZNDSOJM-LYQIAGQMSA-N. The full InChI is InChI=1S/C9H16O6/c1-4-6(11)7(12)8(15-5(2)10)9(13-3)14-4/h4,6-9,11-12H,1-3H3/t4-,6+,7+,8-,9?/m0/s1.
What are the key properties of [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate?
[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate has a molecular weight of 220.22 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 21307891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).