7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C9H13ClO2 — CID 132933648

IUPAC7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1CCC(Cl)C2OC(=O)CC12
InChIInChI=1S/C9H13ClO2/c1-5-2-3-7(10)9-6(5)4-8(11)12-9/h5-7,9H,2-4H2,1H3
InChIKeyDQJOJRPCGQTSJA-UHFFFAOYSA-N
MW188.65 g/mol
LogP1.96
Rot. Bonds

About 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 132933648) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID132933648
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1CCC(Cl)C2OC(=O)CC12
InChIInChI=1S/C9H13ClO2/c1-5-2-3-7(10)9-6(5)4-8(11)12-9/h5-7,9H,2-4H2,1H3
InChIKeyDQJOJRPCGQTSJA-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,7aR)-3,3,4-trichloro-4-methyl-5,6,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 135037239
3-Chlorohexahydro-3H-benzofuran-2-one
CID 25076554
3-Chlorohexahydro-3-methyl-3H-benzofuran-2-one
CID 44153167
(3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 102132816
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
7-Chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 163579029
(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 163680174
7a-(1-Chloroethyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 177710065
4-Chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 12734805
(1R,4R,5R)-4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 12734806
(3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 102132815
(3aS,7R,7aR)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 102192938

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 132933648) is 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is CC1CCC(Cl)C2OC(=O)CC12.
What is the InChIKey of 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is DQJOJRPCGQTSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-5-2-3-7(10)9-6(5)4-8(11)12-9/h5-7,9H,2-4H2,1H3.
What are the key properties of 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 188.65 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 132933648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).