(2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol

C40H50O9SSi — CID 101027536

IUPAC(2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
SMILESCOC(C#C[C@H](CS(=O)(=O)c1ccccc1)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1O)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C40H50O9SSi/c1-39(2,3)51(35-18-12-8-13-19-35,36-20-14-9-15-21-36)46-28-31-24-25-37(41)38(47-31)48-32(29-50(42,43)34-16-10-7-11-17-34)23-22-30(44-6)26-33-27-45-40(4,5)49-33/h7-21,24-25,30-33,37-38,41H,26-29H2,1-6H3/t30?,31-,32+,33+,37+,38-/m0/s1
InChIKeyYMHWRNPEZNUNAZ-VYWJKQMISA-N
MW734.98 g/mol
LogP4.62
Rot. Bonds13

About (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol

(2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol (PubChem CID 101027536) has the molecular formula C40H50O9SSi and a molecular weight of 734.98 g/mol. Its IUPAC name is (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
PubChem CID101027536
Molecular FormulaC40H50O9SSi
Molecular Weight734.98 g/mol
Exact Mass734.29
IUPAC Name(2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
SMILESCOC(C#C[C@H](CS(=O)(=O)c1ccccc1)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1O)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C40H50O9SSi/c1-39(2,3)51(35-18-12-8-13-19-35,36-20-14-9-15-21-36)46-28-31-24-25-37(41)38(47-31)48-32(29-50(42,43)34-16-10-7-11-17-34)23-22-30(44-6)26-33-27-45-40(4,5)49-33/h7-21,24-25,30-33,37-38,41H,26-29H2,1-6H3/t30?,31-,32+,33+,37+,38-/m0/s1
InChIKeyYMHWRNPEZNUNAZ-VYWJKQMISA-N
XLogP4.62
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.98
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol (CID 101027536) is (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol is COC(C#C[C@H](CS(=O)(=O)c1ccccc1)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1O)C[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is YMHWRNPEZNUNAZ-VYWJKQMISA-N. The full InChI is InChI=1S/C40H50O9SSi/c1-39(2,3)51(35-18-12-8-13-19-35,36-20-14-9-15-21-36)46-28-31-24-25-37(41)38(47-31)48-32(29-50(42,43)34-16-10-7-11-17-34)23-22-30(44-6)26-33-27-45-40(4,5)49-33/h7-21,24-25,30-33,37-38,41H,26-29H2,1-6H3/t30?,31-,32+,33+,37+,38-/m0/s1.
What are the key properties of (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?
(2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 734.98 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-[(2R)-1-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyhex-3-yn-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 101027536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).