[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C10H12O8 — CID 10967227

IUPAC[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H]2OC(=O)[C@@H](O2)[C@@H]1OC(C)=O
InChIInChI=1S/C10H12O8/c1-3(11)15-6-5(13)10-17-8(9(14)18-10)7(6)16-4(2)12/h5-8,10,13H,1-2H3/t5-,6-,7-,8+,10+/m1/s1
InChIKeySYWHGBYZVZNLSY-BGJNVIQHSA-N
MW260.20 g/mol
LogP-1.51
Rot. Bonds2

About [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 10967227) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID10967227
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Name[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H]2OC(=O)[C@@H](O2)[C@@H]1OC(C)=O
InChIInChI=1S/C10H12O8/c1-3(11)15-6-5(13)10-17-8(9(14)18-10)7(6)16-4(2)12/h5-8,10,13H,1-2H3/t5-,6-,7-,8+,10+/m1/s1
InChIKeySYWHGBYZVZNLSY-BGJNVIQHSA-N
XLogP-1.51
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-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

[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102355479
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
CID 74073405
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate
CID 143042006
[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124576741
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
[4-acetyloxy-5-hydroxy-2-(methoxymethyl)-6-methyloxan-3-yl] acetate
CID 129093778
[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
CID 174063969

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 10967227) is [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H]2OC(=O)[C@@H](O2)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is SYWHGBYZVZNLSY-BGJNVIQHSA-N. The full InChI is InChI=1S/C10H12O8/c1-3(11)15-6-5(13)10-17-8(9(14)18-10)7(6)16-4(2)12/h5-8,10,13H,1-2H3/t5-,6-,7-,8+,10+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?
[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 260.20 g/mol, XLogP of -1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 10967227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).