1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone

C11H16O7 — CID 57003408

IUPAC1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone
SMILESCC(=O)C1OC[C@H](O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C11H16O7/c1-5(12)9-11(17,7(3)14)10(16,6(2)13)8(15)4-18-9/h8-9,15-17H,4H2,1-3H3/t8-,9?,10+,11+/m0/s1
InChIKeyHPDVHFLRKFPBPG-PIOBBSKYSA-N
MW260.24 g/mol
LogP-2.02
Rot. Bonds3

About 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone

1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone (PubChem CID 57003408) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone
PubChem CID57003408
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone
SMILESCC(=O)C1OC[C@H](O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C11H16O7/c1-5(12)9-11(17,7(3)14)10(16,6(2)13)8(15)4-18-9/h8-9,15-17H,4H2,1-3H3/t8-,9?,10+,11+/m0/s1
InChIKeyHPDVHFLRKFPBPG-PIOBBSKYSA-N
XLogP-2.02
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone?
The IUPAC name of 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone (CID 57003408) is 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone?
The canonical SMILES for 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone is CC(=O)C1OC[C@H](O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone?
The InChIKey is HPDVHFLRKFPBPG-PIOBBSKYSA-N. The full InChI is InChI=1S/C11H16O7/c1-5(12)9-11(17,7(3)14)10(16,6(2)13)8(15)4-18-9/h8-9,15-17H,4H2,1-3H3/t8-,9?,10+,11+/m0/s1.
What are the key properties of 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone?
1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone has a molecular weight of 260.24 g/mol, XLogP of -2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone is sourced from PubChem (CID 57003408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).