(2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol

C20H42O3S2Si — CID 11750579

IUPAC(2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol
SMILESCCC1([C@H](C)C[C@@](C)(O)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1
InChIInChI=1S/C20H42O3S2Si/c1-10-20(24-11-12-25-20)16(3)13-19(7,22)17(21)15(2)14-23-26(8,9)18(4,5)6/h15-17,21-22H,10-14H2,1-9H3/t15-,16+,17+,19+/m0/s1
InChIKeyWDCSGAFVDILUNY-DODZYUBVSA-N
MW422.77 g/mol
LogP5.37
Rot. Bonds9

About (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol

(2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol (PubChem CID 11750579) has the molecular formula C20H42O3S2Si and a molecular weight of 422.77 g/mol. Its IUPAC name is (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol
PubChem CID11750579
Molecular FormulaC20H42O3S2Si
Molecular Weight422.77 g/mol
Exact Mass422.23
IUPAC Name(2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol
SMILESCCC1([C@H](C)C[C@@](C)(O)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1
InChIInChI=1S/C20H42O3S2Si/c1-10-20(24-11-12-25-20)16(3)13-19(7,22)17(21)15(2)14-23-26(8,9)18(4,5)6/h15-17,21-22H,10-14H2,1-9H3/t15-,16+,17+,19+/m0/s1
InChIKeyWDCSGAFVDILUNY-DODZYUBVSA-N
XLogP5.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.77
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol?
The IUPAC name of (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol (CID 11750579) is (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol?
The canonical SMILES for (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol is CCC1([C@H](C)C[C@@](C)(O)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1.
What is the InChIKey of (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol?
The InChIKey is WDCSGAFVDILUNY-DODZYUBVSA-N. The full InChI is InChI=1S/C20H42O3S2Si/c1-10-20(24-11-12-25-20)16(3)13-19(7,22)17(21)15(2)14-23-26(8,9)18(4,5)6/h15-17,21-22H,10-14H2,1-9H3/t15-,16+,17+,19+/m0/s1.
What are the key properties of (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol?
(2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol has a molecular weight of 422.77 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol is sourced from PubChem (CID 11750579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).