(1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one

C10H14O3 — CID 10487672

IUPAC(1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one
SMILESO=C1OCCCO[C@@H]2C=CC[C@H]1C2
InChIInChI=1S/C10H14O3/c11-10-8-3-1-4-9(7-8)12-5-2-6-13-10/h1,4,8-9H,2-3,5-7H2/t8-,9+/m0/s1
InChIKeyKBAKYIZPRJMVFS-DTWKUNHWSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds

About (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one

(1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one (PubChem CID 10487672) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one.

Molecular Properties

Compound Name(1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one
PubChem CID10487672
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one
SMILESO=C1OCCCO[C@@H]2C=CC[C@H]1C2
InChIInChI=1S/C10H14O3/c11-10-8-3-1-4-9(7-8)12-5-2-6-13-10/h1,4,8-9H,2-3,5-7H2/t8-,9+/m0/s1
InChIKeyKBAKYIZPRJMVFS-DTWKUNHWSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one?
The IUPAC name of (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one (CID 10487672) is (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one.
What is the SMILES notation for (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one?
The canonical SMILES for (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one is O=C1OCCCO[C@@H]2C=CC[C@H]1C2.
What is the InChIKey of (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one?
The InChIKey is KBAKYIZPRJMVFS-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O3/c11-10-8-3-1-4-9(7-8)12-5-2-6-13-10/h1,4,8-9H,2-3,5-7H2/t8-,9+/m0/s1.
What are the key properties of (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one?
(1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one has a molecular weight of 182.22 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-2,6-dioxabicyclo[6.3.1]dodec-10-en-7-one is sourced from PubChem (CID 10487672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).