methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate

C23H38O4SSi — CID 11080655

IUPACmethyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](Sc2ccccc2)O[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H38O4SSi/c1-17(16-26-29(6,7)23(2,3)4)20-13-18(14-21(24)25-5)15-22(27-20)28-19-11-9-8-10-12-19/h8-12,17-18,20,22H,13-16H2,1-7H3/t17-,18+,20-,22+/m1/s1
InChIKeyUASWHXRDSHYPAQ-MXKPZRPRSA-N
MW438.71 g/mol
LogP6.12
Rot. Bonds8

About methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate

methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate (PubChem CID 11080655) has the molecular formula C23H38O4SSi and a molecular weight of 438.71 g/mol. Its IUPAC name is methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate
PubChem CID11080655
Molecular FormulaC23H38O4SSi
Molecular Weight438.71 g/mol
Exact Mass438.23
IUPAC Namemethyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](Sc2ccccc2)O[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H38O4SSi/c1-17(16-26-29(6,7)23(2,3)4)20-13-18(14-21(24)25-5)15-22(27-20)28-19-11-9-8-10-12-19/h8-12,17-18,20,22H,13-16H2,1-7H3/t17-,18+,20-,22+/m1/s1
InChIKeyUASWHXRDSHYPAQ-MXKPZRPRSA-N
XLogP6.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 44580688
(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 134847180
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate
CID 134877812
methyl 2-[(2R,3S,4S,5R,6R)-6-[(4R,5S)-5-[(2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypentyl]-2-oxo-1,3-dioxolan-4-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 168302248
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 178184716
ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate
CID 10326631
Methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate
CID 114450499
Methyl 4-[2-(2-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate
CID 114450758
methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfinylhexanoate
CID 21671022
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
CID 12050780
4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 54004830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate (CID 11080655) is methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate is COC(=O)C[C@H]1C[C@H](Sc2ccccc2)O[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate?
The InChIKey is UASWHXRDSHYPAQ-MXKPZRPRSA-N. The full InChI is InChI=1S/C23H38O4SSi/c1-17(16-26-29(6,7)23(2,3)4)20-13-18(14-21(24)25-5)15-22(27-20)28-19-11-9-8-10-12-19/h8-12,17-18,20,22H,13-16H2,1-7H3/t17-,18+,20-,22+/m1/s1.
What are the key properties of methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate?
methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate has a molecular weight of 438.71 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate is sourced from PubChem (CID 11080655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).