(2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one

C9H10Cl2O2 — CID 146162418

IUPAC(2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one
SMILESO=C1O[C@@H]2C3CCC(C3)[C@@H]2C1(Cl)Cl
InChIInChI=1S/C9H10Cl2O2/c10-9(11)6-4-1-2-5(3-4)7(6)13-8(9)12/h4-7H,1-3H2/t4?,5?,6-,7+/m0/s1
InChIKeyKOOWVQAWRVSHIA-GOXNJFHPSA-N
MW221.08 g/mol
LogP2.13
Rot. Bonds

About (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one

(2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 146162418) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one
PubChem CID146162418
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name(2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one
SMILESO=C1O[C@@H]2C3CCC(C3)[C@@H]2C1(Cl)Cl
InChIInChI=1S/C9H10Cl2O2/c10-9(11)6-4-1-2-5(3-4)7(6)13-8(9)12/h4-7H,1-3H2/t4?,5?,6-,7+/m0/s1
InChIKeyKOOWVQAWRVSHIA-GOXNJFHPSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 98477807
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dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one (CID 146162418) is (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one is O=C1O[C@@H]2C3CCC(C3)[C@@H]2C1(Cl)Cl.
What is the InChIKey of (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is KOOWVQAWRVSHIA-GOXNJFHPSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c10-9(11)6-4-1-2-5(3-4)7(6)13-8(9)12/h4-7H,1-3H2/t4?,5?,6-,7+/m0/s1.
What are the key properties of (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one?
(2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 221.08 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 146162418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).