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

C8H10O5 — CID 170851046

IUPAC[(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H10O5/c1-4(9)12-6-2-5(10)7-3-11-8(6)13-7/h6-8H,2-3H2,1H3/t6-,7+,8+/m0/s1
InChIKeyWJFXLZAPNXLJNM-XLPZGREQSA-N
MW186.16 g/mol
LogP-0.37
Rot. Bonds1

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

[(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate (PubChem CID 170851046) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
PubChem CID170851046
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name[(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H10O5/c1-4(9)12-6-2-5(10)7-3-11-8(6)13-7/h6-8H,2-3H2,1H3/t6-,7+,8+/m0/s1
InChIKeyWJFXLZAPNXLJNM-XLPZGREQSA-N
XLogP-0.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10856890
Methyl 2,3-anhydro-6-deoxyhexopyranosid-4-ulose
CID 326399
4,4-Dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one
CID 268834
[(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
CID 10236522
(1R,2S,6R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one
CID 10798075
[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 11738171
6,8-Dioxabicyclo[3.2.1]octan-2-one
CID 12896877
methyl 6-deoxy-2,3-di-O-methyl-alpha-d-xylo-hexopyranosid-4-ulose
CID 13122557
(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyldihydro-2H-pyran-4(3H)-one
CID 91801309
(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11332608
[(1S,2R,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 11087962
[(4R,5R)-2,2-dimethyl-5-[(2R)-3-oxooxolan-2-yl]-1,3-dioxolan-4-yl] acetate
CID 21585843

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The IUPAC name of [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate (CID 170851046) is [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate.
What is the SMILES notation for [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The canonical SMILES for [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate is CC(=O)O[C@H]1CC(=O)[C@H]2CO[C@@H]1O2.
What is the InChIKey of [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The InChIKey is WJFXLZAPNXLJNM-XLPZGREQSA-N. The full InChI is InChI=1S/C8H10O5/c1-4(9)12-6-2-5(10)7-3-11-8(6)13-7/h6-8H,2-3H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate?
[(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate has a molecular weight of 186.16 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate is sourced from PubChem (CID 170851046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).