(2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol

C25H43ClN2O4SSi — CID 131719596

IUPAC(2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCCN(CC)C(C)CN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]21
InChIInChI=1S/C25H43ClN2O4SSi/c1-9-27(10-2)16(3)14-28-18-13-17(26)11-12-20(18)33-23-22(30)21(29)19(32-24(23)28)15-31-34(7,8)25(4,5)6/h11-13,16,19,21-24,29-30H,9-10,14-15H2,1-8H3/t16?,19-,21-,22+,23+,24-/m1/s1
InChIKeyFXGBWPFPPFHNCY-SNACCUCUSA-N
MW531.24 g/mol
LogP4.82
Rot. Bonds8

About (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol

(2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (PubChem CID 131719596) has the molecular formula C25H43ClN2O4SSi and a molecular weight of 531.24 g/mol. Its IUPAC name is (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
PubChem CID131719596
Molecular FormulaC25H43ClN2O4SSi
Molecular Weight531.24 g/mol
Exact Mass530.24
IUPAC Name(2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCCN(CC)C(C)CN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]21
InChIInChI=1S/C25H43ClN2O4SSi/c1-9-27(10-2)16(3)14-28-18-13-17(26)11-12-20(18)33-23-22(30)21(29)19(32-24(23)28)15-31-34(7,8)25(4,5)6/h11-13,16,19,21-24,29-30H,9-10,14-15H2,1-8H3/t16?,19-,21-,22+,23+,24-/m1/s1
InChIKeyFXGBWPFPPFHNCY-SNACCUCUSA-N
XLogP4.82
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.24
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The IUPAC name of (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (CID 131719596) is (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol.
What is the SMILES notation for (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The canonical SMILES for (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is CCN(CC)C(C)CN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]21.
What is the InChIKey of (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The InChIKey is FXGBWPFPPFHNCY-SNACCUCUSA-N. The full InChI is InChI=1S/C25H43ClN2O4SSi/c1-9-27(10-2)16(3)14-28-18-13-17(26)11-12-20(18)33-23-22(30)21(29)19(32-24(23)28)15-31-34(7,8)25(4,5)6/h11-13,16,19,21-24,29-30H,9-10,14-15H2,1-8H3/t16?,19-,21-,22+,23+,24-/m1/s1.
What are the key properties of (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
(2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol has a molecular weight of 531.24 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aS,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)propyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is sourced from PubChem (CID 131719596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).