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

C9H11Cl3O2 — CID 135037239

IUPAC(3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESC[C@@]1(Cl)CCC[C@H]2OC(=O)C(Cl)(Cl)[C@H]21
InChIInChI=1S/C9H11Cl3O2/c1-8(10)4-2-3-5-6(8)9(11,12)7(13)14-5/h5-6H,2-4H2,1H3/t5-,6-,8-/m1/s1
InChIKeyDHZLWJCRWSIXNM-ATRFCDNQSA-N
MW257.54 g/mol
LogP2.88
Rot. Bonds

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

(3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one (PubChem CID 135037239) has the molecular formula C9H11Cl3O2 and a molecular weight of 257.54 g/mol. Its IUPAC name is (3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one
PubChem CID135037239
Molecular FormulaC9H11Cl3O2
Molecular Weight257.54 g/mol
Exact Mass255.98
IUPAC Name(3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESC[C@@]1(Cl)CCC[C@H]2OC(=O)C(Cl)(Cl)[C@H]21
InChIInChI=1S/C9H11Cl3O2/c1-8(10)4-2-3-5-6(8)9(11,12)7(13)14-5/h5-6H,2-4H2,1H3/t5-,6-,8-/m1/s1
InChIKeyDHZLWJCRWSIXNM-ATRFCDNQSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.54
LogP ≤ 52.88
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-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-Dichlorohexahydro-3H-benzofuran-2-one
CID 12519115
(3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
CID 135037229
(3aR,4R,7aR)-3,3,4-trichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 135037265
3-Chlorohexahydro-3-methyl-3H-benzofuran-2-one
CID 44153167
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 163680174
(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
7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 132933648

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The IUPAC name of (3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one (CID 135037239) is (3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The canonical SMILES for (3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one is C[C@@]1(Cl)CCC[C@H]2OC(=O)C(Cl)(Cl)[C@H]21.
What is the InChIKey of (3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The InChIKey is DHZLWJCRWSIXNM-ATRFCDNQSA-N. The full InChI is InChI=1S/C9H11Cl3O2/c1-8(10)4-2-3-5-6(8)9(11,12)7(13)14-5/h5-6H,2-4H2,1H3/t5-,6-,8-/m1/s1.
What are the key properties of (3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
(3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one has a molecular weight of 257.54 g/mol, XLogP of 2.88, 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-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one is sourced from PubChem (CID 135037239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).