1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone

C12H18O8 — CID 67770969

IUPAC1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone
SMILESCO[C@@H]1OC[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C12H18O8/c1-6(13)10(16)5-20-9(19-4)11(17,7(2)14)12(10,18)8(3)15/h9,16-18H,5H2,1-4H3/t9-,10+,11-,12-/m1/s1
InChIKeySGBNTNWAWZCMGU-WRWGMCAJSA-N
MW290.27 g/mol
LogP-2.05
Rot. Bonds4

About 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone

1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone (PubChem CID 67770969) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone
PubChem CID67770969
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone
SMILESCO[C@@H]1OC[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C12H18O8/c1-6(13)10(16)5-20-9(19-4)11(17,7(2)14)12(10,18)8(3)15/h9,16-18H,5H2,1-4H3/t9-,10+,11-,12-/m1/s1
InChIKeySGBNTNWAWZCMGU-WRWGMCAJSA-N
XLogP-2.05
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone?
The IUPAC name of 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone (CID 67770969) is 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone is CO[C@@H]1OC[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone?
The InChIKey is SGBNTNWAWZCMGU-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H18O8/c1-6(13)10(16)5-20-9(19-4)11(17,7(2)14)12(10,18)8(3)15/h9,16-18H,5H2,1-4H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone?
1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone has a molecular weight of 290.27 g/mol, XLogP of -2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone is sourced from PubChem (CID 67770969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).