(3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C12H19ClO2 — CID 102132815

IUPAC(3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC(C)[C@@H]1CC[C@@]2(C)CC(=O)O[C@H]2[C@@H]1Cl
InChIInChI=1S/C12H19ClO2/c1-7(2)8-4-5-12(3)6-9(14)15-11(12)10(8)13/h7-8,10-11H,4-6H2,1-3H3/t8-,10+,11-,12-/m0/s1
InChIKeyHNXLOFAQRDXBIE-IELRGYKMSA-N
MW230.73 g/mol
LogP2.98
Rot. Bonds1

About (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 102132815) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID102132815
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name(3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC(C)[C@@H]1CC[C@@]2(C)CC(=O)O[C@H]2[C@@H]1Cl
InChIInChI=1S/C12H19ClO2/c1-7(2)8-4-5-12(3)6-9(14)15-11(12)10(8)13/h7-8,10-11H,4-6H2,1-3H3/t8-,10+,11-,12-/m0/s1
InChIKeyHNXLOFAQRDXBIE-IELRGYKMSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-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

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (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) is (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is CC(C)[C@@H]1CC[C@@]2(C)CC(=O)O[C@H]2[C@@H]1Cl.
What is the InChIKey of (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is HNXLOFAQRDXBIE-IELRGYKMSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-7(2)8-4-5-12(3)6-9(14)15-11(12)10(8)13/h7-8,10-11H,4-6H2,1-3H3/t8-,10+,11-,12-/m0/s1.
What are the key properties of (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 230.73 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7R,7aR)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 102132815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).