(4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one

C24H36O6SSi — CID 101050522

IUPAC(4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
SMILESCO[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H36O6SSi/c1-22(2,3)32(7,8)30-17-14-20(28-6)24(31(26,27)18-12-10-9-11-13-18)19(25)16-23(4,5)29-21(24)15-17/h9-14,20-21H,15-16H2,1-8H3/t20-,21+,24+/m0/s1
InChIKeyXJWYGWHAXXEIJI-YZUZCNPQSA-N
MW480.70 g/mol
LogP4.66
Rot. Bonds5

About (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one

(4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one (PubChem CID 101050522) has the molecular formula C24H36O6SSi and a molecular weight of 480.70 g/mol. Its IUPAC name is (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one.

Molecular Properties

Compound Name(4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
PubChem CID101050522
Molecular FormulaC24H36O6SSi
Molecular Weight480.70 g/mol
Exact Mass480.20
IUPAC Name(4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
SMILESCO[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H36O6SSi/c1-22(2,3)32(7,8)30-17-14-20(28-6)24(31(26,27)18-12-10-9-11-13-18)19(25)16-23(4,5)29-21(24)15-17/h9-14,20-21H,15-16H2,1-8H3/t20-,21+,24+/m0/s1
InChIKeyXJWYGWHAXXEIJI-YZUZCNPQSA-N
XLogP4.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(Benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone
CID 134880228
(4aR,8aS)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 134889368
(1R,4R,7S,8R)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 10345652
(1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 10368500
(1R,4R,7R,8R)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 10368501
(1R,3R,8S,9S)-13-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-5,10,12-trien-2-one
CID 10529768
(4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione
CID 10737496
(4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one
CID 10896498
(4aS)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione
CID 101078018
(4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 101078024

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The IUPAC name of (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one (CID 101050522) is (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one.
What is the SMILES notation for (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The canonical SMILES for (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one is CO[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The InChIKey is XJWYGWHAXXEIJI-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H36O6SSi/c1-22(2,3)32(7,8)30-17-14-20(28-6)24(31(26,27)18-12-10-9-11-13-18)19(25)16-23(4,5)29-21(24)15-17/h9-14,20-21H,15-16H2,1-8H3/t20-,21+,24+/m0/s1.
What are the key properties of (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
(4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one has a molecular weight of 480.70 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one is sourced from PubChem (CID 101050522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).