(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one

C12H18Cl2O — CID 131865785

IUPAC(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one
SMILESO=C1[C@@H]2CCCCCCCC[C@@H]2C1(Cl)Cl
InChIInChI=1S/C12H18Cl2O/c13-12(14)10-8-6-4-2-1-3-5-7-9(10)11(12)15/h9-10H,1-8H2/t9-,10+/m1/s1
InChIKeyNMVKSDCMVOIADU-ZJUUUORDSA-N
MW249.18 g/mol
LogP4.11
Rot. Bonds

About (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one

(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one (PubChem CID 131865785) has the molecular formula C12H18Cl2O and a molecular weight of 249.18 g/mol. Its IUPAC name is (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one.

Molecular Properties

Compound Name(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one
PubChem CID131865785
Molecular FormulaC12H18Cl2O
Molecular Weight249.18 g/mol
Exact Mass248.07
IUPAC Name(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one
SMILESO=C1[C@@H]2CCCCCCCC[C@@H]2C1(Cl)Cl
InChIInChI=1S/C12H18Cl2O/c13-12(14)10-8-6-4-2-1-3-5-7-9(10)11(12)15/h9-10H,1-8H2/t9-,10+/m1/s1
InChIKeyNMVKSDCMVOIADU-ZJUUUORDSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one?
The IUPAC name of (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one (CID 131865785) is (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one.
What is the SMILES notation for (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one?
The canonical SMILES for (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one is O=C1[C@@H]2CCCCCCCC[C@@H]2C1(Cl)Cl.
What is the InChIKey of (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one?
The InChIKey is NMVKSDCMVOIADU-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18Cl2O/c13-12(14)10-8-6-4-2-1-3-5-7-9(10)11(12)15/h9-10H,1-8H2/t9-,10+/m1/s1.
What are the key properties of (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one?
(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one has a molecular weight of 249.18 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one is sourced from PubChem (CID 131865785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).