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

C10H14O7 — CID 51346406

IUPAC[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC[C@H](O2)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C10H14O7/c1-4(11)15-8-6-3-14-10(17-6)9(7(8)13)16-5(2)12/h6-10,13H,3H2,1-2H3/t6-,7+,8-,9-,10-/m0/s1
InChIKeyGCLYLTXYEKNPRH-SVSWQMSJSA-N
MW246.21 g/mol
LogP-1.03
Rot. Bonds2

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

[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 51346406) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID51346406
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC[C@H](O2)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C10H14O7/c1-4(11)15-8-6-3-14-10(17-6)9(7(8)13)16-5(2)12/h6-10,13H,3H2,1-2H3/t6-,7+,8-,9-,10-/m0/s1
InChIKeyGCLYLTXYEKNPRH-SVSWQMSJSA-N
XLogP-1.03
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate
CID 10236484
[(1R,2R,3S,4R,5R)-3,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14865255
[(1R,2R,3R,6S,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridecan-8-yl] acetate
CID 10561899
(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 12904933
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxyoxan-2-yl]methyl acetate
CID 171991255
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 13021233
(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
N-[(1R,2S,3R,4S,5R)-2-ethoxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 102244861
(2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 74037775

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate (CID 51346406) is [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC[C@H](O2)[C@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is GCLYLTXYEKNPRH-SVSWQMSJSA-N. The full InChI is InChI=1S/C10H14O7/c1-4(11)15-8-6-3-14-10(17-6)9(7(8)13)16-5(2)12/h6-10,13H,3H2,1-2H3/t6-,7+,8-,9-,10-/m0/s1.
What are the key properties of [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 246.21 g/mol, XLogP of -1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 51346406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).