(4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol

C21H40O2S2Si — CID 11350573

IUPAC(4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol
SMILESC[C@H](C[C@H](C)[C@H](O)[C@@H](C)C#CCO[Si](C)(C)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C21H40O2S2Si/c1-16(11-9-12-23-26(7,8)21(4,5)6)19(22)17(2)15-18(3)20-24-13-10-14-25-20/h16-20,22H,10,12-15H2,1-8H3/t16-,17-,18+,19+/m0/s1
InChIKeyZSKPHSJHMZRFEZ-INDMIFKZSA-N
MW416.77 g/mol
LogP5.87
Rot. Bonds7

About (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol

(4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol (PubChem CID 11350573) has the molecular formula C21H40O2S2Si and a molecular weight of 416.77 g/mol. Its IUPAC name is (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol.

Molecular Properties

Compound Name(4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol
PubChem CID11350573
Molecular FormulaC21H40O2S2Si
Molecular Weight416.77 g/mol
Exact Mass416.22
IUPAC Name(4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol
SMILESC[C@H](C[C@H](C)[C@H](O)[C@@H](C)C#CCO[Si](C)(C)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C21H40O2S2Si/c1-16(11-9-12-23-26(7,8)21(4,5)6)19(22)17(2)15-18(3)20-24-13-10-14-25-20/h16-20,22H,10,12-15H2,1-8H3/t16-,17-,18+,19+/m0/s1
InChIKeyZSKPHSJHMZRFEZ-INDMIFKZSA-N
XLogP5.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.77
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol?
The IUPAC name of (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol (CID 11350573) is (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol.
What is the SMILES notation for (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol?
The canonical SMILES for (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol is C[C@H](C[C@H](C)[C@H](O)[C@@H](C)C#CCO[Si](C)(C)C(C)(C)C)C1SCCCS1.
What is the InChIKey of (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol?
The InChIKey is ZSKPHSJHMZRFEZ-INDMIFKZSA-N. The full InChI is InChI=1S/C21H40O2S2Si/c1-16(11-9-12-23-26(7,8)21(4,5)6)19(22)17(2)15-18(3)20-24-13-10-14-25-20/h16-20,22H,10,12-15H2,1-8H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol?
(4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol has a molecular weight of 416.77 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol is sourced from PubChem (CID 11350573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).