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

C10H15ClO2 — CID 163579029

IUPAC7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC1CC(Cl)C2OC(=O)CC2(C)C1
InChIInChI=1S/C10H15ClO2/c1-6-3-7(11)9-10(2,4-6)5-8(12)13-9/h6-7,9H,3-5H2,1-2H3
InChIKeyGFYXITAEFKCLIS-UHFFFAOYSA-N
MW202.68 g/mol
LogP2.35
Rot. Bonds

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

7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 163579029) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID163579029
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC1CC(Cl)C2OC(=O)CC2(C)C1
InChIInChI=1S/C10H15ClO2/c1-6-3-7(11)9-10(2,4-6)5-8(12)13-9/h6-7,9H,3-5H2,1-2H3
InChIKeyGFYXITAEFKCLIS-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(5S)-6-chloro-4-oxatetracyclo[6.3.1.16,10.01,5]tridecan-3-one
CID 176434960
3-Chlorohexahydro-3H-benzofuran-2-one
CID 25076554
3-(Chloromethyl)-2-oxaspiro[4.5]decan-1-one
CID 11159994
(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
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,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 101404708
(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
(3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 102192939
7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 129988380
7-Chloro-3a-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 132490748

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 163579029) is 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is CC1CC(Cl)C2OC(=O)CC2(C)C1.
What is the InChIKey of 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is GFYXITAEFKCLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-6-3-7(11)9-10(2,4-6)5-8(12)13-9/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 202.68 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 163579029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).