(3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one

C17H20O4S — CID 11255669

IUPAC(3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
SMILESCCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)CC=CC[C@H]12
InChIInChI=1S/C17H20O4S/c1-2-8-15-14-11-6-7-12-17(14,16(18)21-15)22(19,20)13-9-4-3-5-10-13/h3-7,9-10,14-15H,2,8,11-12H2,1H3/t14-,15-,17+/m1/s1
InChIKeyXBGJCIGBUPCGDX-INMHGKMJSA-N
MW320.41 g/mol
LogP2.89
Rot. Bonds4

About (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one

(3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one (PubChem CID 11255669) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
PubChem CID11255669
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name(3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
SMILESCCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)CC=CC[C@H]12
InChIInChI=1S/C17H20O4S/c1-2-8-15-14-11-6-7-12-17(14,16(18)21-15)22(19,20)13-9-4-3-5-10-13/h3-7,9-10,14-15H,2,8,11-12H2,1H3/t14-,15-,17+/m1/s1
InChIKeyXBGJCIGBUPCGDX-INMHGKMJSA-N
XLogP2.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-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

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
trans-Dihydrorofecoxib
CID 44323766
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one (CID 11255669) is (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one is CCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)CC=CC[C@H]12.
What is the InChIKey of (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is XBGJCIGBUPCGDX-INMHGKMJSA-N. The full InChI is InChI=1S/C17H20O4S/c1-2-8-15-14-11-6-7-12-17(14,16(18)21-15)22(19,20)13-9-4-3-5-10-13/h3-7,9-10,14-15H,2,8,11-12H2,1H3/t14-,15-,17+/m1/s1.
What are the key properties of (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
(3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 320.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 11255669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).