[(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate

C13H18O9 — CID 54012993

IUPAC[(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)C(O)(C(C)=O)OC[C@H](O)[C@@]1(O)C(C)=O
InChIInChI=1S/C13H18O9/c1-6(14)11(19)10(18)5-21-13(20,8(3)16)12(11,7(2)15)22-9(4)17/h10,18-20H,5H2,1-4H3/t10-,11-,12-,13?/m0/s1
InChIKeyKTRLODKYRGAYAU-TXRDPFJMSA-N
MW318.28 g/mol
LogP-2.13
Rot. Bonds4

About [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate

[(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate (PubChem CID 54012993) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate
PubChem CID54012993
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name[(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)C(O)(C(C)=O)OC[C@H](O)[C@@]1(O)C(C)=O
InChIInChI=1S/C13H18O9/c1-6(14)11(19)10(18)5-21-13(20,8(3)16)12(11,7(2)15)22-9(4)17/h10,18-20H,5H2,1-4H3/t10-,11-,12-,13?/m0/s1
InChIKeyKTRLODKYRGAYAU-TXRDPFJMSA-N
XLogP-2.13
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4R,5S)-3,4-diacetyl-3,4,5-trihydroxyoxan-2-yl]ethanone
CID 57003408
[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 155670778
(1,4-dihydroxycyclopent-2-en-1-yl) acetate
CID 19431186
1-(3,4,5-trihydroxypiperidin-4-yl)ethanone
CID 70142980
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate
CID 21054039
sodium;1-adamantyl acetate;hydride
CID 174617949
[(1S,2R,7S,8R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 177404230
[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 139053699
[(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate
CID 87406959
(1-formylcyclopropyl) acetate
CID 155705215

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate (CID 54012993) is [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate is CC(=O)O[C@]1(C(C)=O)C(O)(C(C)=O)OC[C@H](O)[C@@]1(O)C(C)=O.
What is the InChIKey of [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate?
The InChIKey is KTRLODKYRGAYAU-TXRDPFJMSA-N. The full InChI is InChI=1S/C13H18O9/c1-6(14)11(19)10(18)5-21-13(20,8(3)16)12(11,7(2)15)22-9(4)17/h10,18-20H,5H2,1-4H3/t10-,11-,12-,13?/m0/s1.
What are the key properties of [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate?
[(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate has a molecular weight of 318.28 g/mol, XLogP of -2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 54012993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).