1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone

C14H20O9 — CID 71150621

IUPAC1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone
SMILESCC(=O)C1(O)O[C@@H](C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C14H20O9/c1-6(15)11(19)10(5)23-14(22,9(4)18)13(21,8(3)17)12(11,20)7(2)16/h10,19-22H,1-5H3/t10-,11-,12+,13+,14?/m0/s1
InChIKeyZYLCBTHPCHZXBV-UKIXVXPJSA-N
MW332.31 g/mol
LogP-2.36
Rot. Bonds4

About 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone

1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone (PubChem CID 71150621) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone
PubChem CID71150621
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone
SMILESCC(=O)C1(O)O[C@@H](C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C14H20O9/c1-6(15)11(19)10(5)23-14(22,9(4)18)13(21,8(3)17)12(11,20)7(2)16/h10,19-22H,1-5H3/t10-,11-,12+,13+,14?/m0/s1
InChIKeyZYLCBTHPCHZXBV-UKIXVXPJSA-N
XLogP-2.36
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone (CID 71150621) is 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone is CC(=O)C1(O)O[C@@H](C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone?
The InChIKey is ZYLCBTHPCHZXBV-UKIXVXPJSA-N. The full InChI is InChI=1S/C14H20O9/c1-6(15)11(19)10(5)23-14(22,9(4)18)13(21,8(3)17)12(11,20)7(2)16/h10,19-22H,1-5H3/t10-,11-,12+,13+,14?/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone?
1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone has a molecular weight of 332.31 g/mol, XLogP of -2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-methyloxan-3-yl]ethanone is sourced from PubChem (CID 71150621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).