[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate

C12H16O3 — CID 124836742

IUPAC[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12
InChIInChI=1S/C12H16O3/c1-5(13)14-9-3-6-2-8(9)11-7(6)4-10-12(11)15-10/h6-12H,2-4H2,1H3/t6-,7-,8-,9-,10-,11+,12+/m1/s1
InChIKeyINYGWUFTISSLHX-TZFXITLGSA-N
MW208.26 g/mol
LogP1.36
Rot. Bonds1

About [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate

[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate (PubChem CID 124836742) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
PubChem CID124836742
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12
InChIInChI=1S/C12H16O3/c1-5(13)14-9-3-6-2-8(9)11-7(6)4-10-12(11)15-10/h6-12H,2-4H2,1H3/t6-,7-,8-,9-,10-,11+,12+/m1/s1
InChIKeyINYGWUFTISSLHX-TZFXITLGSA-N
XLogP1.36
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.36
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

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
CID 152960697
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate
CID 167218103
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
CID 129069588
(1S,2S,3R,5R,7R,8S,10S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-ol
CID 98541977
[(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
7-oxabicyclo[4.1.0]heptan-3-yl 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl carbonate
CID 154233286
trimethyl-[3-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yloxy)propyl]silane
CID 59281019
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 160990114
[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509794

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate?
The IUPAC name of [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate (CID 124836742) is [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate?
The canonical SMILES for [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12.
What is the InChIKey of [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate?
The InChIKey is INYGWUFTISSLHX-TZFXITLGSA-N. The full InChI is InChI=1S/C12H16O3/c1-5(13)14-9-3-6-2-8(9)11-7(6)4-10-12(11)15-10/h6-12H,2-4H2,1H3/t6-,7-,8-,9-,10-,11+,12+/m1/s1.
What are the key properties of [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate?
[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate has a molecular weight of 208.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate is sourced from PubChem (CID 124836742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).