(2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol

C21H31BrO4Si — CID 139616245

IUPAC(2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol
SMILESC/C(C#CC1=C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/CO
InChIInChI=1S/C21H31BrO4Si/c1-16(11-14-23)9-10-17-15-18(24)19(21(17,25)12-7-8-13-22)26-27(5,6)20(2,3)4/h11,15,18-19,23-25H,12-14H2,1-6H3/b16-11-/t18-,19+,21?/m1/s1
InChIKeyRNNSVGZQPQAYRD-XUGZZIBNSA-N
MW455.47 g/mol
LogP3.14
Rot. Bonds4

About (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol

(2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol (PubChem CID 139616245) has the molecular formula C21H31BrO4Si and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol
PubChem CID139616245
Molecular FormulaC21H31BrO4Si
Molecular Weight455.47 g/mol
Exact Mass454.12
IUPAC Name(2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol
SMILESC/C(C#CC1=C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/CO
InChIInChI=1S/C21H31BrO4Si/c1-16(11-14-23)9-10-17-15-18(24)19(21(17,25)12-7-8-13-22)26-27(5,6)20(2,3)4/h11,15,18-19,23-25H,12-14H2,1-6H3/b16-11-/t18-,19+,21?/m1/s1
InChIKeyRNNSVGZQPQAYRD-XUGZZIBNSA-N
XLogP3.14
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol?
The IUPAC name of (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol (CID 139616245) is (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol.
What is the SMILES notation for (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol?
The canonical SMILES for (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol is C/C(C#CC1=C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/CO.
What is the InChIKey of (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol?
The InChIKey is RNNSVGZQPQAYRD-XUGZZIBNSA-N. The full InChI is InChI=1S/C21H31BrO4Si/c1-16(11-14-23)9-10-17-15-18(24)19(21(17,25)12-7-8-13-22)26-27(5,6)20(2,3)4/h11,15,18-19,23-25H,12-14H2,1-6H3/b16-11-/t18-,19+,21?/m1/s1.
What are the key properties of (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol?
(2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol has a molecular weight of 455.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol is sourced from PubChem (CID 139616245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).