[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate

C28H45ClN2O6SSi — CID 131719595

IUPAC[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]21
InChIInChI=1S/C28H45ClN2O6SSi/c1-10-30(11-2)14-15-31-21-16-20(29)12-13-23(21)38-26-25(36-19(4)33)24(35-18(3)32)22(37-27(26)31)17-34-39(8,9)28(5,6)7/h12-13,16,22,24-27H,10-11,14-15,17H2,1-9H3/t22-,24-,25+,26+,27-/m1/s1
InChIKeyZIDOVHJPJHNUJN-VUDMOXGKSA-N
MW601.28 g/mol
LogP5.57
Rot. Bonds10

About [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate

[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate (PubChem CID 131719595) has the molecular formula C28H45ClN2O6SSi and a molecular weight of 601.28 g/mol. Its IUPAC name is [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate
PubChem CID131719595
Molecular FormulaC28H45ClN2O6SSi
Molecular Weight601.28 g/mol
Exact Mass600.25
IUPAC Name[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]21
InChIInChI=1S/C28H45ClN2O6SSi/c1-10-30(11-2)14-15-31-21-16-20(29)12-13-23(21)38-26-25(36-19(4)33)24(35-18(3)32)22(37-27(26)31)17-34-39(8,9)28(5,6)7/h12-13,16,22,24-27H,10-11,14-15,17H2,1-9H3/t22-,24-,25+,26+,27-/m1/s1
InChIKeyZIDOVHJPJHNUJN-VUDMOXGKSA-N
XLogP5.57
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.28
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate (CID 131719595) is [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]21.
What is the InChIKey of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate?
The InChIKey is ZIDOVHJPJHNUJN-VUDMOXGKSA-N. The full InChI is InChI=1S/C28H45ClN2O6SSi/c1-10-30(11-2)14-15-31-21-16-20(29)12-13-23(21)38-26-25(36-19(4)33)24(35-18(3)32)22(37-27(26)31)17-34-39(8,9)28(5,6)7/h12-13,16,22,24-27H,10-11,14-15,17H2,1-9H3/t22-,24-,25+,26+,27-/m1/s1.
What are the key properties of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate?
[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate has a molecular weight of 601.28 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate is sourced from PubChem (CID 131719595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).