(E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol

C25H41NO2SSi — CID 135019846

IUPAC(E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol
SMILESC/C(=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc2sc(C)nc2c1)CCC[C@H](C)CO
InChIInChI=1S/C25H41NO2SSi/c1-18(10-9-11-19(2)17-27)12-14-23(28-30(7,8)25(4,5)6)21-13-15-24-22(16-21)26-20(3)29-24/h12-13,15-16,19,23,27H,9-11,14,17H2,1-8H3/b18-12+/t19-,23-/m0/s1
InChIKeyFEPKWOUPOXDAQY-ZUXRGEEZSA-N
MW447.76 g/mol
LogP7.80
Rot. Bonds10

About (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol

(E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol (PubChem CID 135019846) has the molecular formula C25H41NO2SSi and a molecular weight of 447.76 g/mol. Its IUPAC name is (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol.

Molecular Properties

Compound Name(E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol
PubChem CID135019846
Molecular FormulaC25H41NO2SSi
Molecular Weight447.76 g/mol
Exact Mass447.26
IUPAC Name(E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol
SMILESC/C(=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc2sc(C)nc2c1)CCC[C@H](C)CO
InChIInChI=1S/C25H41NO2SSi/c1-18(10-9-11-19(2)17-27)12-14-23(28-30(7,8)25(4,5)6)21-13-15-24-22(16-21)26-20(3)29-24/h12-13,15-16,19,23,27H,9-11,14,17H2,1-8H3/b18-12+/t19-,23-/m0/s1
InChIKeyFEPKWOUPOXDAQY-ZUXRGEEZSA-N
XLogP7.80
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol?
The IUPAC name of (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol (CID 135019846) is (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol.
What is the SMILES notation for (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol?
The canonical SMILES for (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol is C/C(=C\C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc2sc(C)nc2c1)CCC[C@H](C)CO.
What is the InChIKey of (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol?
The InChIKey is FEPKWOUPOXDAQY-ZUXRGEEZSA-N. The full InChI is InChI=1S/C25H41NO2SSi/c1-18(10-9-11-19(2)17-27)12-14-23(28-30(7,8)25(4,5)6)21-13-15-24-22(16-21)26-20(3)29-24/h12-13,15-16,19,23,27H,9-11,14,17H2,1-8H3/b18-12+/t19-,23-/m0/s1.
What are the key properties of (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol?
(E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol has a molecular weight of 447.76 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol is sourced from PubChem (CID 135019846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).