[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate

C13H16O8 — CID 50898139

IUPAC[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C[C@@]2(OC(C)=O)C[C@H]1OC2=O
InChIInChI=1S/C13H16O8/c1-6(14)18-9-4-13(21-8(3)16)5-10(20-12(13)17)11(9)19-7(2)15/h9-11H,4-5H2,1-3H3/t9-,10-,11+,13-/m1/s1
InChIKeyMPLSNFXRNHWLOA-HNCHTBHHSA-N
MW300.26 g/mol
LogP-0.13
Rot. Bonds3

About [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate

[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 50898139) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID50898139
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C[C@@]2(OC(C)=O)C[C@H]1OC2=O
InChIInChI=1S/C13H16O8/c1-6(14)18-9-4-13(21-8(3)16)5-10(20-12(13)17)11(9)19-7(2)15/h9-11H,4-5H2,1-3H3/t9-,10-,11+,13-/m1/s1
InChIKeyMPLSNFXRNHWLOA-HNCHTBHHSA-N
XLogP-0.13
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate with MolForge

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Related Compounds

(3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate
CID 91318684
(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10560019
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462
(2,3,5-triacetyloxy-5-formyloxycyclohexyl) acetate
CID 87157899
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-hydroxypropylidene)-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
CID 91102862
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate
CID 101237354
(2-amino-4,4-dimethylcyclopentyl) acetate
CID 174313858
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate (CID 50898139) is [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)C[C@@]2(OC(C)=O)C[C@H]1OC2=O.
What is the InChIKey of [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is MPLSNFXRNHWLOA-HNCHTBHHSA-N. The full InChI is InChI=1S/C13H16O8/c1-6(14)18-9-4-13(21-8(3)16)5-10(20-12(13)17)11(9)19-7(2)15/h9-11H,4-5H2,1-3H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate?
[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 300.26 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 50898139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).