[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate

C9H12O3 — CID 124920048

IUPAC[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1O[C@@H]21
InChIInChI=1S/C9H12O3/c1-4(10)11-7-3-5-2-6(7)9-8(5)12-9/h5-9H,2-3H2,1H3/t5-,6-,7-,8+,9+/m1/s1
InChIKeyMZVAVYNBLGDYCB-HXLXBVJFSA-N
MW168.19 g/mol
LogP0.73
Rot. Bonds1

About [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate

[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate (PubChem CID 124920048) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
PubChem CID124920048
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1O[C@@H]21
InChIInChI=1S/C9H12O3/c1-4(10)11-7-3-5-2-6(7)9-8(5)12-9/h5-9H,2-3H2,1H3/t5-,6-,7-,8+,9+/m1/s1
InChIKeyMZVAVYNBLGDYCB-HXLXBVJFSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
CID 10491968
[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
CID 124836742
3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate
CID 126683046
6-ethoxy-3-oxatricyclo[3.2.1.02,4]octane
CID 45098405
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(6R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 89153529
[(1S,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl] acetate
CID 98078056
[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 98048334

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate?
The IUPAC name of [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate (CID 124920048) is [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate?
The canonical SMILES for [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1O[C@@H]21.
What is the InChIKey of [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate?
The InChIKey is MZVAVYNBLGDYCB-HXLXBVJFSA-N. The full InChI is InChI=1S/C9H12O3/c1-4(10)11-7-3-5-2-6(7)9-8(5)12-9/h5-9H,2-3H2,1H3/t5-,6-,7-,8+,9+/m1/s1.
What are the key properties of [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate?
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate has a molecular weight of 168.19 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate is sourced from PubChem (CID 124920048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).