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

C14H18O9 — CID 11088814

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18O9/c1-6-13(8(16)3-4-20-6)23-14-12(19)11(18)10(17)9(22-14)5-21-7(2)15/h3-4,9-12,14,17-19H,5H2,1-2H3/t9-,10-,11+,12-,14+/m1/s1
InChIKeyRWNMKVWJIWFKJP-DIACKHNESA-N
MW330.29 g/mol
LogP-1.30
Rot. Bonds4

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

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 11088814) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate
PubChem CID11088814
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18O9/c1-6-13(8(16)3-4-20-6)23-14-12(19)11(18)10(17)9(22-14)5-21-7(2)15/h3-4,9-12,14,17-19H,5H2,1-2H3/t9-,10-,11+,12-,14+/m1/s1
InChIKeyRWNMKVWJIWFKJP-DIACKHNESA-N
XLogP-1.30
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate (CID 11088814) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is RWNMKVWJIWFKJP-DIACKHNESA-N. The full InChI is InChI=1S/C14H18O9/c1-6-13(8(16)3-4-20-6)23-14-12(19)11(18)10(17)9(22-14)5-21-7(2)15/h3-4,9-12,14,17-19H,5H2,1-2H3/t9-,10-,11+,12-,14+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 330.29 g/mol, XLogP of -1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11088814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).