(3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C8H10Cl2O2 — CID 71407920

IUPAC(3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESO=C1O[C@H]2CCCC[C@H]2C1(Cl)Cl
InChIInChI=1S/C8H10Cl2O2/c9-8(10)5-3-1-2-4-6(5)12-7(8)11/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKeyHZOSGSRPCDQQKW-RITPCOANSA-N
MW209.07 g/mol
LogP2.28
Rot. Bonds

About (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 71407920) has the molecular formula C8H10Cl2O2 and a molecular weight of 209.07 g/mol. Its IUPAC name is (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID71407920
Molecular FormulaC8H10Cl2O2
Molecular Weight209.07 g/mol
Exact Mass208.01
IUPAC Name(3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESO=C1O[C@H]2CCCC[C@H]2C1(Cl)Cl
InChIInChI=1S/C8H10Cl2O2/c9-8(10)5-3-1-2-4-6(5)12-7(8)11/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKeyHZOSGSRPCDQQKW-RITPCOANSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.07
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 71407920) is (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is O=C1O[C@H]2CCCC[C@H]2C1(Cl)Cl.
What is the InChIKey of (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is HZOSGSRPCDQQKW-RITPCOANSA-N. The full InChI is InChI=1S/C8H10Cl2O2/c9-8(10)5-3-1-2-4-6(5)12-7(8)11/h5-6H,1-4H2/t5-,6+/m1/s1.
What are the key properties of (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 209.07 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 71407920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).