(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one

C19H30O4SSi — CID 11292012

IUPAC(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
SMILESCO[C@H]1[C@H](C)O[C@@H](Sc2ccccc2)C(=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O4SSi/c1-13-16(21-5)17(23-25(6,7)19(2,3)4)15(20)18(22-13)24-14-11-9-8-10-12-14/h8-13,16-18H,1-7H3/t13-,16-,17-,18-/m0/s1
InChIKeyKUEQVSOZDSGXOF-MGHWNKPDSA-N
MW382.60 g/mol
LogP4.50
Rot. Bonds5

About (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one

(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one (PubChem CID 11292012) has the molecular formula C19H30O4SSi and a molecular weight of 382.60 g/mol. Its IUPAC name is (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one.

Molecular Properties

Compound Name(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
PubChem CID11292012
Molecular FormulaC19H30O4SSi
Molecular Weight382.60 g/mol
Exact Mass382.16
IUPAC Name(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
SMILESCO[C@H]1[C@H](C)O[C@@H](Sc2ccccc2)C(=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O4SSi/c1-13-16(21-5)17(23-25(6,7)19(2,3)4)15(20)18(22-13)24-14-11-9-8-10-12-14/h8-13,16-18H,1-7H3/t13-,16-,17-,18-/m0/s1
InChIKeyKUEQVSOZDSGXOF-MGHWNKPDSA-N
XLogP4.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one?
The IUPAC name of (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one (CID 11292012) is (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one.
What is the SMILES notation for (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one?
The canonical SMILES for (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one is CO[C@H]1[C@H](C)O[C@@H](Sc2ccccc2)C(=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one?
The InChIKey is KUEQVSOZDSGXOF-MGHWNKPDSA-N. The full InChI is InChI=1S/C19H30O4SSi/c1-13-16(21-5)17(23-25(6,7)19(2,3)4)15(20)18(22-13)24-14-11-9-8-10-12-14/h8-13,16-18H,1-7H3/t13-,16-,17-,18-/m0/s1.
What are the key properties of (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one?
(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one has a molecular weight of 382.60 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one is sourced from PubChem (CID 11292012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).