(3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one

C11H17ClO2 — CID 101404708

IUPAC(3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1(C)C[C@@H](Cl)[C@@H]2OC(=O)C[C@]2(C)C1
InChIInChI=1S/C11H17ClO2/c1-10(2)4-7(12)9-11(3,6-10)5-8(13)14-9/h7,9H,4-6H2,1-3H3/t7-,9+,11-/m1/s1
InChIKeyXQEKZHWCKJTKTI-POZPLHJXSA-N
MW216.71 g/mol
LogP2.74
Rot. Bonds

About (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one

(3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 101404708) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID101404708
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name(3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1(C)C[C@@H](Cl)[C@@H]2OC(=O)C[C@]2(C)C1
InChIInChI=1S/C11H17ClO2/c1-10(2)4-7(12)9-11(3,6-10)5-8(13)14-9/h7,9H,4-6H2,1-3H3/t7-,9+,11-/m1/s1
InChIKeyXQEKZHWCKJTKTI-POZPLHJXSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (CID 101404708) is (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is CC1(C)C[C@@H](Cl)[C@@H]2OC(=O)C[C@]2(C)C1.
What is the InChIKey of (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is XQEKZHWCKJTKTI-POZPLHJXSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-10(2)4-7(12)9-11(3,6-10)5-8(13)14-9/h7,9H,4-6H2,1-3H3/t7-,9+,11-/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
(3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 216.71 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-chloro-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 101404708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).