(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one

C12H16Cl2O — CID 10911852

IUPAC(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
SMILESC[C@@H]1CC[C@H]2[C@@H]1C(=O)[C@@H]1C(Cl)C(Cl)[C@@]12C
InChIInChI=1S/C12H16Cl2O/c1-5-3-4-6-7(5)10(15)8-9(13)11(14)12(6,8)2/h5-9,11H,3-4H2,1-2H3/t5-,6+,7-,8+,9?,11?,12-/m1/s1
InChIKeyUCOKNBNDIOQWHL-NHWQALOJSA-N
MW247.16 g/mol
LogP3.08
Rot. Bonds

About (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one

(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one (PubChem CID 10911852) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
PubChem CID10911852
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
SMILESC[C@@H]1CC[C@H]2[C@@H]1C(=O)[C@@H]1C(Cl)C(Cl)[C@@]12C
InChIInChI=1S/C12H16Cl2O/c1-5-3-4-6-7(5)10(15)8-9(13)11(14)12(6,8)2/h5-9,11H,3-4H2,1-2H3/t5-,6+,7-,8+,9?,11?,12-/m1/s1
InChIKeyUCOKNBNDIOQWHL-NHWQALOJSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,5S,7S,8S)-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
CID 15516754
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CID 12658230
3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one
CID 71328199
4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one
CID 123794569
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
1,4,7,7a-tetramethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 90723342
(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
CID 14710923
(4R)-4,8,8,10-tetramethyl-12,14-diazatetracyclo[11.1.1.02,11.03,7]pentadeca-1,12-diene
CID 121292951
(1S,2R,3R,4R,5S,7R,8R,9S,10R)-4-methoxy-2-methylpentacyclo[6.4.0.02,10.03,7.05,9]dodecan-6-one
CID 139054009
(1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione
CID 102376683
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one
CID 131057170

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one?
The IUPAC name of (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one (CID 10911852) is (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one.
What is the SMILES notation for (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one?
The canonical SMILES for (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one is C[C@@H]1CC[C@H]2[C@@H]1C(=O)[C@@H]1C(Cl)C(Cl)[C@@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one?
The InChIKey is UCOKNBNDIOQWHL-NHWQALOJSA-N. The full InChI is InChI=1S/C12H16Cl2O/c1-5-3-4-6-7(5)10(15)8-9(13)11(14)12(6,8)2/h5-9,11H,3-4H2,1-2H3/t5-,6+,7-,8+,9?,11?,12-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one?
(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one has a molecular weight of 247.16 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one is sourced from PubChem (CID 10911852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).