(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one

C27H41BrO6SSi — CID 11124860

IUPAC(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one
SMILESC=C(Br)[C@@H](C[C@@H]1O[C@H](C(C)(C)C)OC(=O)[C@@]1(C)/C=C/S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H41BrO6SSi/c1-19(28)21(34-36(9,10)26(5,6)7)18-22-27(8,23(29)33-24(32-22)25(2,3)4)16-17-35(30,31)20-14-12-11-13-15-20/h11-17,21-22,24H,1,18H2,2-10H3/b17-16+/t21-,22+,24+,27+/m1/s1
InChIKeyRRUDVLUVRIVHLR-OVPXFSANSA-N
MW601.68 g/mol
LogP6.98
Rot. Bonds8

About (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one

(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one (PubChem CID 11124860) has the molecular formula C27H41BrO6SSi and a molecular weight of 601.68 g/mol. Its IUPAC name is (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one
PubChem CID11124860
Molecular FormulaC27H41BrO6SSi
Molecular Weight601.68 g/mol
Exact Mass600.16
IUPAC Name(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one
SMILESC=C(Br)[C@@H](C[C@@H]1O[C@H](C(C)(C)C)OC(=O)[C@@]1(C)/C=C/S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H41BrO6SSi/c1-19(28)21(34-36(9,10)26(5,6)7)18-22-27(8,23(29)33-24(32-22)25(2,3)4)16-17-35(30,31)20-14-12-11-13-15-20/h11-17,21-22,24H,1,18H2,2-10H3/b17-16+/t21-,22+,24+,27+/m1/s1
InChIKeyRRUDVLUVRIVHLR-OVPXFSANSA-N
XLogP6.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one with MolForge

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Related Compounds

(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,5-dimethyl-1,3-dioxan-4-one
CID 134889391
ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10327428
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10395012
methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate
CID 11752847

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one?
The IUPAC name of (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one (CID 11124860) is (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one is C=C(Br)[C@@H](C[C@@H]1O[C@H](C(C)(C)C)OC(=O)[C@@]1(C)/C=C/S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one?
The InChIKey is RRUDVLUVRIVHLR-OVPXFSANSA-N. The full InChI is InChI=1S/C27H41BrO6SSi/c1-19(28)21(34-36(9,10)26(5,6)7)18-22-27(8,23(29)33-24(32-22)25(2,3)4)16-17-35(30,31)20-14-12-11-13-15-20/h11-17,21-22,24H,1,18H2,2-10H3/b17-16+/t21-,22+,24+,27+/m1/s1.
What are the key properties of (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one?
(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one has a molecular weight of 601.68 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2-tert-butyl-5-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 11124860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).