1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone

C12H16O7 — CID 20576821

IUPAC1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone
SMILESCC(=O)C1=C(C(C)=O)[C@](O)(C(C)=O)[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H16O7/c1-5(14)9-10(6(2)15)19-8(4-13)11(17)12(9,18)7(3)16/h8,11,13,17-18H,4H2,1-3H3/t8-,11+,12-/m1/s1
InChIKeyOPHAQGBSVLXVOL-JFUSQASVSA-N
MW272.25 g/mol
LogP-1.51
Rot. Bonds4

About 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone

1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone (PubChem CID 20576821) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone
PubChem CID20576821
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone
SMILESCC(=O)C1=C(C(C)=O)[C@](O)(C(C)=O)[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H16O7/c1-5(14)9-10(6(2)15)19-8(4-13)11(17)12(9,18)7(3)16/h8,11,13,17-18H,4H2,1-3H3/t8-,11+,12-/m1/s1
InChIKeyOPHAQGBSVLXVOL-JFUSQASVSA-N
XLogP-1.51
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone?
The IUPAC name of 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone (CID 20576821) is 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone is CC(=O)C1=C(C(C)=O)[C@](O)(C(C)=O)[C@@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone?
The InChIKey is OPHAQGBSVLXVOL-JFUSQASVSA-N. The full InChI is InChI=1S/C12H16O7/c1-5(14)9-10(6(2)15)19-8(4-13)11(17)12(9,18)7(3)16/h8,11,13,17-18H,4H2,1-3H3/t8-,11+,12-/m1/s1.
What are the key properties of 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone?
1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone has a molecular weight of 272.25 g/mol, XLogP of -1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R)-4,6-diacetyl-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]ethanone is sourced from PubChem (CID 20576821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).