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

C14H20O10 — CID 67839678

IUPAC1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone
SMILESCC(=O)C1(O)O[C@H](CO)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C14H20O10/c1-6(16)11(20)10(5-15)24-14(23,9(4)19)13(22,8(3)18)12(11,21)7(2)17/h10,15,20-23H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1
InChIKeyNCVWKOWDCKUIPP-RQICVUQASA-N
MW348.30 g/mol
LogP-3.38
Rot. Bonds5

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

1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone (PubChem CID 67839678) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone
PubChem CID67839678
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone
SMILESCC(=O)C1(O)O[C@H](CO)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C14H20O10/c1-6(16)11(20)10(5-15)24-14(23,9(4)19)13(22,8(3)18)12(11,21)7(2)17/h10,15,20-23H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1
InChIKeyNCVWKOWDCKUIPP-RQICVUQASA-N
XLogP-3.38
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone (CID 67839678) is 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone is CC(=O)C1(O)O[C@H](CO)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone?
The InChIKey is NCVWKOWDCKUIPP-RQICVUQASA-N. The full InChI is InChI=1S/C14H20O10/c1-6(16)11(20)10(5-15)24-14(23,9(4)19)13(22,8(3)18)12(11,21)7(2)17/h10,15,20-23H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone?
1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone has a molecular weight of 348.30 g/mol, XLogP of -3.38, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-4,5,6-triacetyl-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]ethanone is sourced from PubChem (CID 67839678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).