(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

C22H32O5SSi — CID 10906243

IUPAC(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESCC[Si](CC)(CC)O[C@@]1(C)C[C@H]2OC(=O)C(CS(=O)c3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C22H32O5SSi/c1-5-29(6-2,7-3)27-22(4)14-19-17(13-20(22)23)18(21(24)26-19)15-28(25)16-11-9-8-10-12-16/h8-12,17-19H,5-7,13-15H2,1-4H3/t17-,18?,19-,22+,28?/m1/s1
InChIKeyBJDHKACEWHVKCX-BSJDJMAESA-N
MW436.65 g/mol
LogP4.10
Rot. Bonds8

About (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (PubChem CID 10906243) has the molecular formula C22H32O5SSi and a molecular weight of 436.65 g/mol. Its IUPAC name is (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
PubChem CID10906243
Molecular FormulaC22H32O5SSi
Molecular Weight436.65 g/mol
Exact Mass436.17
IUPAC Name(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESCC[Si](CC)(CC)O[C@@]1(C)C[C@H]2OC(=O)C(CS(=O)c3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C22H32O5SSi/c1-5-29(6-2,7-3)27-22(4)14-19-17(13-20(22)23)18(21(24)26-19)15-28(25)16-11-9-8-10-12-16/h8-12,17-19H,5-7,13-15H2,1-4H3/t17-,18?,19-,22+,28?/m1/s1
InChIKeyBJDHKACEWHVKCX-BSJDJMAESA-N
XLogP4.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate
CID 10326631
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10914191
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 11088500
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(3-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 11131013
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 101104996
methyl (1R,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 10952730
methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 11061615
methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 11061648

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The IUPAC name of (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (CID 10906243) is (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The canonical SMILES for (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is CC[Si](CC)(CC)O[C@@]1(C)C[C@H]2OC(=O)C(CS(=O)c3ccccc3)[C@H]2CC1=O.
What is the InChIKey of (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The InChIKey is BJDHKACEWHVKCX-BSJDJMAESA-N. The full InChI is InChI=1S/C22H32O5SSi/c1-5-29(6-2,7-3)27-22(4)14-19-17(13-20(22)23)18(21(24)26-19)15-28(25)16-11-9-8-10-12-16/h8-12,17-19H,5-7,13-15H2,1-4H3/t17-,18?,19-,22+,28?/m1/s1.
What are the key properties of (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione has a molecular weight of 436.65 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 10906243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).