(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol

C19H33ClN2O4SSi — CID 176916288

IUPAC(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol
SMILESC=C(C)C[C@@H](O)[C@](C)(CO[Si](C)(C)C(C)(C)C)c1cnc(S(C)(=O)=O)nc1Cl
InChIInChI=1S/C19H33ClN2O4SSi/c1-13(2)10-15(23)19(6,12-26-28(8,9)18(3,4)5)14-11-21-17(22-16(14)20)27(7,24)25/h11,15,23H,1,10,12H2,2-9H3/t15-,19-/m1/s1
InChIKeyVCCLFGZSPUZWRH-DNVCBOLYSA-N
MW449.09 g/mol
LogP4.14
Rot. Bonds8

About (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol

(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol (PubChem CID 176916288) has the molecular formula C19H33ClN2O4SSi and a molecular weight of 449.09 g/mol. Its IUPAC name is (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol
PubChem CID176916288
Molecular FormulaC19H33ClN2O4SSi
Molecular Weight449.09 g/mol
Exact Mass448.16
IUPAC Name(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol
SMILESC=C(C)C[C@@H](O)[C@](C)(CO[Si](C)(C)C(C)(C)C)c1cnc(S(C)(=O)=O)nc1Cl
InChIInChI=1S/C19H33ClN2O4SSi/c1-13(2)10-15(23)19(6,12-26-28(8,9)18(3,4)5)14-11-21-17(22-16(14)20)27(7,24)25/h11,15,23H,1,10,12H2,2-9H3/t15-,19-/m1/s1
InChIKeyVCCLFGZSPUZWRH-DNVCBOLYSA-N
XLogP4.14
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.09
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol?
The IUPAC name of (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol (CID 176916288) is (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol.
What is the SMILES notation for (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol?
The canonical SMILES for (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol is C=C(C)C[C@@H](O)[C@](C)(CO[Si](C)(C)C(C)(C)C)c1cnc(S(C)(=O)=O)nc1Cl.
What is the InChIKey of (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol?
The InChIKey is VCCLFGZSPUZWRH-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H33ClN2O4SSi/c1-13(2)10-15(23)19(6,12-26-28(8,9)18(3,4)5)14-11-21-17(22-16(14)20)27(7,24)25/h11,15,23H,1,10,12H2,2-9H3/t15-,19-/m1/s1.
What are the key properties of (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol?
(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol has a molecular weight of 449.09 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol is sourced from PubChem (CID 176916288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).