2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol

C22H32O5SSi — CID 138980720

IUPAC2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
SMILESC#C[C@@H](CS(=O)(=O)c1ccccc1)C1OC(CO[Si](C)(C)C(C)(C)C)C=CC1O
InChIInChI=1S/C22H32O5SSi/c1-7-17(16-28(24,25)19-11-9-8-10-12-19)21-20(23)14-13-18(27-21)15-26-29(5,6)22(2,3)4/h1,8-14,17-18,20-21,23H,15-16H2,2-6H3/t17-,18?,20?,21?/m0/s1
InChIKeyLMNXZBUKSPVELZ-KNTICRLASA-N
MW436.65 g/mol
LogP3.42
Rot. Bonds7

About 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol

2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol (PubChem CID 138980720) has the molecular formula C22H32O5SSi and a molecular weight of 436.65 g/mol. Its IUPAC name is 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
PubChem CID138980720
Molecular FormulaC22H32O5SSi
Molecular Weight436.65 g/mol
Exact Mass436.17
IUPAC Name2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
SMILESC#C[C@@H](CS(=O)(=O)c1ccccc1)C1OC(CO[Si](C)(C)C(C)(C)C)C=CC1O
InChIInChI=1S/C22H32O5SSi/c1-7-17(16-28(24,25)19-11-9-8-10-12-19)21-20(23)14-13-18(27-21)15-26-29(5,6)22(2,3)4/h1,8-14,17-18,20-21,23H,15-16H2,2-6H3/t17-,18?,20?,21?/m0/s1
InChIKeyLMNXZBUKSPVELZ-KNTICRLASA-N
XLogP3.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(1S)-5-(benzenesulfonyl)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyclopent-3-en-1-yloxycyclohexa-2,4-dien-1-ol
CID 101535670
2-[(2S,6R)-2-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 102127109
2-[(2S)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
CID 138980718
2-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
CID 138980719
Nlyvbpgsbmwamx-brwvuggusa-
CID 14408016
(2Z,4R,6Z,8E,12E,15S,16E,18Z)-11-(benzenesulfonyl)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,15-dimethylicosa-2,6,8,12,16,18-hexaen-1-ol
CID 11205022
(1S, 4R, 5S, 6S)-3-Benzenesulfonyl-5-(tert-butyl-dimethyl-silanyloxy)-4,6-dimethyl-cyclohex-2-enol
CID 11223219
[(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 140807468
[(2S,3S,4S,5R,6R)-6-[2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 173623362
[(2S,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 173623363
[6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 173624548
[(2S,4R,5R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 173624555

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol (CID 138980720) is 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol is C#C[C@@H](CS(=O)(=O)c1ccccc1)C1OC(CO[Si](C)(C)C(C)(C)C)C=CC1O.
What is the InChIKey of 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is LMNXZBUKSPVELZ-KNTICRLASA-N. The full InChI is InChI=1S/C22H32O5SSi/c1-7-17(16-28(24,25)19-11-9-8-10-12-19)21-20(23)14-13-18(27-21)15-26-29(5,6)22(2,3)4/h1,8-14,17-18,20-21,23H,15-16H2,2-6H3/t17-,18?,20?,21?/m0/s1.
What are the key properties of 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol?
2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 436.65 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(benzenesulfonyl)but-3-yn-2-yl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 138980720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).