(3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one

C8H9Cl3O2 — CID 135037229

IUPAC(3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
SMILES[2H][C@@]12CCC[C@@H](Cl)[C@@H]1C(Cl)(Cl)C(=O)O2
InChIInChI=1S/C8H9Cl3O2/c9-4-2-1-3-5-6(4)8(10,11)7(12)13-5/h4-6H,1-3H2/t4-,5-,6+/m1/s1/i5D
InChIKeyIPQHNZSPPCRMPY-UHYTXZCVSA-N
MW244.52 g/mol
LogP2.49
Rot. Bonds

About (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one

(3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one (PubChem CID 135037229) has the molecular formula C8H9Cl3O2 and a molecular weight of 244.52 g/mol. Its IUPAC name is (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
PubChem CID135037229
Molecular FormulaC8H9Cl3O2
Molecular Weight244.52 g/mol
Exact Mass242.97
IUPAC Name(3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
SMILES[2H][C@@]12CCC[C@@H](Cl)[C@@H]1C(Cl)(Cl)C(=O)O2
InChIInChI=1S/C8H9Cl3O2/c9-4-2-1-3-5-6(4)8(10,11)7(12)13-5/h4-6H,1-3H2/t4-,5-,6+/m1/s1/i5D
InChIKeyIPQHNZSPPCRMPY-UHYTXZCVSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one with MolForge

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Related Compounds

3,3-Dichlorohexahydro-3H-benzofuran-2-one
CID 12519115
(3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 135037239
(3aR,4R,7aR)-3,3,4-trichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 135037265
3-Chlorohexahydro-3H-benzofuran-2-one
CID 25076554
3-Chlorohexahydro-3-methyl-3H-benzofuran-2-one
CID 44153167
(3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 71407920
(3aS,4S,7aS)-3,3,4-trichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 101526469
(3aS,7R,7aR)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 102192938
(3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 102192939
3a-Chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 102192945

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one?
The IUPAC name of (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one (CID 135037229) is (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one?
The canonical SMILES for (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one is [2H][C@@]12CCC[C@@H](Cl)[C@@H]1C(Cl)(Cl)C(=O)O2.
What is the InChIKey of (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one?
The InChIKey is IPQHNZSPPCRMPY-UHYTXZCVSA-N. The full InChI is InChI=1S/C8H9Cl3O2/c9-4-2-1-3-5-6(4)8(10,11)7(12)13-5/h4-6H,1-3H2/t4-,5-,6+/m1/s1/i5D.
What are the key properties of (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one?
(3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one has a molecular weight of 244.52 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one is sourced from PubChem (CID 135037229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).