(1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione

C11H8Cl2O2 — CID 12727187

IUPAC(1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione
SMILESO=C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@@H]1C=C[C@H]2C1=O)C3(Cl)Cl
InChIInChI=1S/C11H8Cl2O2/c12-11(13)7-5-3-1-2-4(9(3)14)6(8(7)11)10(5)15/h1-8H/t3-,4+,5+,6-,7+,8-
InChIKeyAMVQHAUJHZWDBD-COPVUAKWSA-N
MW243.09 g/mol
LogP1.61
Rot. Bonds

About (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione

(1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione (PubChem CID 12727187) has the molecular formula C11H8Cl2O2 and a molecular weight of 243.09 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione
PubChem CID12727187
Molecular FormulaC11H8Cl2O2
Molecular Weight243.09 g/mol
Exact Mass241.99
IUPAC Name(1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione
SMILESO=C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@@H]1C=C[C@H]2C1=O)C3(Cl)Cl
InChIInChI=1S/C11H8Cl2O2/c12-11(13)7-5-3-1-2-4(9(3)14)6(8(7)11)10(5)15/h1-8H/t3-,4+,5+,6-,7+,8-
InChIKeyAMVQHAUJHZWDBD-COPVUAKWSA-N
XLogP1.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione?
The IUPAC name of (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione (CID 12727187) is (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione.
What is the SMILES notation for (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione?
The canonical SMILES for (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione is O=C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@@H]1C=C[C@H]2C1=O)C3(Cl)Cl.
What is the InChIKey of (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione?
The InChIKey is AMVQHAUJHZWDBD-COPVUAKWSA-N. The full InChI is InChI=1S/C11H8Cl2O2/c12-11(13)7-5-3-1-2-4(9(3)14)6(8(7)11)10(5)15/h1-8H/t3-,4+,5+,6-,7+,8-.
What are the key properties of (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione?
(1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione has a molecular weight of 243.09 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione is sourced from PubChem (CID 12727187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).