(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one

C11H14O2 — CID 10773668

IUPAC(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one
SMILESO=C1OC[C@@]23CC=CC[C@@]12CCC3
InChIInChI=1S/C11H14O2/c12-9-11-6-2-1-4-10(11,8-13-9)5-3-7-11/h1-2H,3-8H2/t10-,11+/m0/s1
InChIKeyXRHNSHFFLNONMK-WDEREUQCSA-N
MW178.23 g/mol
LogP2.05
Rot. Bonds

About (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one

(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one (PubChem CID 10773668) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one.

Molecular Properties

Compound Name(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one
PubChem CID10773668
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one
SMILESO=C1OC[C@@]23CC=CC[C@@]12CCC3
InChIInChI=1S/C11H14O2/c12-9-11-6-2-1-4-10(11,8-13-9)5-3-7-11/h1-2H,3-8H2/t10-,11+/m0/s1
InChIKeyXRHNSHFFLNONMK-WDEREUQCSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione
CID 98164295
tricyclo[4.3.3.01,6]dodec-3-ene
CID 14114531
7,13-dioxadispiro[4.0.56.35]tetradeca-2,8-diene-10,14-dione
CID 134856266
tricyclo[4.4.3.01,6]tridec-3-ene-11,12,13-trione
CID 90482245
3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
CID 89303981
tricyclo[3.3.2.01,5]decan-9-one
CID 12564319
6,8-dioxaspiro[3.5]nonane-5,9-dione
CID 152952236
(Z)-[(1S,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
CID 98533685
7-oxadispiro[4.0.46.45]tetradec-12-en-11-one
CID 14932389
(1S,10R)-3,6-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene
CID 98162500
trispiro[3.0.0.46.25.24]tetradecan-11-one
CID 23727770
(5R)-trispiro[3.0.0.46.25.24]tetradecan-11-one
CID 23727846

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one?
The IUPAC name of (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one (CID 10773668) is (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one.
What is the SMILES notation for (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one?
The canonical SMILES for (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one is O=C1OC[C@@]23CC=CC[C@@]12CCC3.
What is the InChIKey of (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one?
The InChIKey is XRHNSHFFLNONMK-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14O2/c12-9-11-6-2-1-4-10(11,8-13-9)5-3-7-11/h1-2H,3-8H2/t10-,11+/m0/s1.
What are the key properties of (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one?
(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one has a molecular weight of 178.23 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-en-7-one is sourced from PubChem (CID 10773668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).