(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one

C19H22O4S — CID 166440200

IUPAC(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)C2C(S(=O)(=O)c3ccccc3)[C@@H]3CCCCC3=C[C@@H]21
InChIInChI=1S/C19H22O4S/c1-12-16-11-13-7-5-6-10-15(13)18(17(16)19(20)23-12)24(21,22)14-8-3-2-4-9-14/h2-4,8-9,11-12,15-18H,5-7,10H2,1H3/t12-,15-,16-,17?,18?/m1/s1
InChIKeyLGNBBVLSKGRIST-BHMVCCJMSA-N
MW346.45 g/mol
LogP3.14
Rot. Bonds2

About (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one

(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 166440200) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID166440200
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)C2C(S(=O)(=O)c3ccccc3)[C@@H]3CCCCC3=C[C@@H]21
InChIInChI=1S/C19H22O4S/c1-12-16-11-13-7-5-6-10-15(13)18(17(16)19(20)23-12)24(21,22)14-8-3-2-4-9-14/h2-4,8-9,11-12,15-18H,5-7,10H2,1H3/t12-,15-,16-,17?,18?/m1/s1
InChIKeyLGNBBVLSKGRIST-BHMVCCJMSA-N
XLogP3.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-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)-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
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
diethyl (2R,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634102
diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634103
3-(((3-Fluorophenyl)thio)methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 137554871

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one (CID 166440200) is (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one is C[C@H]1OC(=O)C2C(S(=O)(=O)c3ccccc3)[C@@H]3CCCCC3=C[C@@H]21.
What is the InChIKey of (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is LGNBBVLSKGRIST-BHMVCCJMSA-N. The full InChI is InChI=1S/C19H22O4S/c1-12-16-11-13-7-5-6-10-15(13)18(17(16)19(20)23-12)24(21,22)14-8-3-2-4-9-14/h2-4,8-9,11-12,15-18H,5-7,10H2,1H3/t12-,15-,16-,17?,18?/m1/s1.
What are the key properties of (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 346.45 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 166440200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).