[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone

C42H66O8SSi2 — CID 11051028

IUPAC[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
SMILESCC[Si](CC)(CC)O[C@H]1C=CO[C@@H](C(=O)C2(S(=O)(=O)c3ccccc3)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCOCc3ccccc3)O2)[C@@H]1C
InChIInChI=1S/C42H66O8SSi2/c1-11-53(12-2,13-3)50-37-27-29-47-39(33(37)5)40(43)42(51(44,45)35-24-18-15-19-25-35)30-38(49-52(9,10)41(6,7)8)32(4)36(48-42)26-20-21-28-46-31-34-22-16-14-17-23-34/h14-19,22-25,27,29,32-33,36-39H,11-13,20-21,26,28,30-31H2,1-10H3/t32-,33+,36+,37-,38-,39+,42?/m0/s1
InChIKeyBGUZFCJNKXEWKS-GFYBXOABSA-N
MW787.22 g/mol
LogP9.87
Rot. Bonds18

About [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone

[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone (PubChem CID 11051028) has the molecular formula C42H66O8SSi2 and a molecular weight of 787.22 g/mol. Its IUPAC name is [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone.

Molecular Properties

Compound Name[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
PubChem CID11051028
Molecular FormulaC42H66O8SSi2
Molecular Weight787.22 g/mol
Exact Mass786.40
IUPAC Name[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
SMILESCC[Si](CC)(CC)O[C@H]1C=CO[C@@H](C(=O)C2(S(=O)(=O)c3ccccc3)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCOCc3ccccc3)O2)[C@@H]1C
InChIInChI=1S/C42H66O8SSi2/c1-11-53(12-2,13-3)50-37-27-29-47-39(33(37)5)40(43)42(51(44,45)35-24-18-15-19-25-35)30-38(49-52(9,10)41(6,7)8)32(4)36(48-42)26-20-21-28-46-31-34-22-16-14-17-23-34/h14-19,22-25,27,29,32-33,36-39H,11-13,20-21,26,28,30-31H2,1-10H3/t32-,33+,36+,37-,38-,39+,42?/m0/s1
InChIKeyBGUZFCJNKXEWKS-GFYBXOABSA-N
XLogP9.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.22
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone with MolForge

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Related Compounds

[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
tert-butyl (4R,5R,6S,7S,10S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate
CID 134877868
[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3R,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
CID 134924843
(6S)-4-(benzenesulfonyl)-5-ethenyl-2-ethyl-6-(2-phenylmethoxyethyl)oxan-3-one
CID 11015479
(Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one
CID 11062095
[(2R,4R,5R,9S,10R)-7-(benzenesulfonyl)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoyl]oxy-5,7,9-trimethyltridec-12-en-6-yl] benzoate
CID 49845614
[(2S,6R,7R,9R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,4E,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-4,6-dimethyldecan-5-yl] benzoate
CID 49845615
(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
CID 101259748
(2R,4S,5E,7Z,9E,11S,13S,16R)-8-(benzenesulfonyl)-17-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-13-phenylmethoxyheptadeca-5,7,9-trienal
CID 101610739
(E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one
CID 102333159

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone?
The IUPAC name of [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone (CID 11051028) is [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone.
What is the SMILES notation for [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone?
The canonical SMILES for [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone is CC[Si](CC)(CC)O[C@H]1C=CO[C@@H](C(=O)C2(S(=O)(=O)c3ccccc3)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCOCc3ccccc3)O2)[C@@H]1C.
What is the InChIKey of [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone?
The InChIKey is BGUZFCJNKXEWKS-GFYBXOABSA-N. The full InChI is InChI=1S/C42H66O8SSi2/c1-11-53(12-2,13-3)50-37-27-29-47-39(33(37)5)40(43)42(51(44,45)35-24-18-15-19-25-35)30-38(49-52(9,10)41(6,7)8)32(4)36(48-42)26-20-21-28-46-31-34-22-16-14-17-23-34/h14-19,22-25,27,29,32-33,36-39H,11-13,20-21,26,28,30-31H2,1-10H3/t32-,33+,36+,37-,38-,39+,42?/m0/s1.
What are the key properties of [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone?
[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone has a molecular weight of 787.22 g/mol, XLogP of 9.87, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone is sourced from PubChem (CID 11051028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).