(1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one

C9H8Cl2O3 — CID 101102857

IUPAC(1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one
SMILESO=C1O[C@@H]2C[C@@H]3O[C@@H]3C=C[C@@H]2C1(Cl)Cl
InChIInChI=1S/C9H8Cl2O3/c10-9(11)4-1-2-5-7(13-5)3-6(4)14-8(9)12/h1-2,4-7H,3H2/t4-,5+,6+,7-/m0/s1
InChIKeyZCZOBGLIOXGZBY-WNJXEPBRSA-N
MW235.07 g/mol
LogP1.43
Rot. Bonds

About (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one

(1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one (PubChem CID 101102857) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one.

Molecular Properties

Compound Name(1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one
PubChem CID101102857
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name(1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one
SMILESO=C1O[C@@H]2C[C@@H]3O[C@@H]3C=C[C@@H]2C1(Cl)Cl
InChIInChI=1S/C9H8Cl2O3/c10-9(11)4-1-2-5-7(13-5)3-6(4)14-8(9)12/h1-2,4-7H,3H2/t4-,5+,6+,7-/m0/s1
InChIKeyZCZOBGLIOXGZBY-WNJXEPBRSA-N
XLogP1.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one?
The IUPAC name of (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one (CID 101102857) is (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one.
What is the SMILES notation for (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one?
The canonical SMILES for (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one is O=C1O[C@@H]2C[C@@H]3O[C@@H]3C=C[C@@H]2C1(Cl)Cl.
What is the InChIKey of (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one?
The InChIKey is ZCZOBGLIOXGZBY-WNJXEPBRSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c10-9(11)4-1-2-5-7(13-5)3-6(4)14-8(9)12/h1-2,4-7H,3H2/t4-,5+,6+,7-/m0/s1.
What are the key properties of (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one?
(1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one has a molecular weight of 235.07 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,8S)-9,9-dichloro-4,11-dioxatricyclo[6.3.0.03,5]undec-6-en-10-one is sourced from PubChem (CID 101102857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).