[(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate

C22H31ClN2O6S — CID 154239842

IUPAC[(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
SMILESCCN(CC)CCN1c2ccccc2S[C@@H]2[C@H]1O[C@H](COC(C)=O)[C@](Cl)(OC(C)=O)[C@H]2O
InChIInChI=1S/C22H31ClN2O6S/c1-5-24(6-2)11-12-25-16-9-7-8-10-17(16)32-19-20(28)22(23,31-15(4)27)18(30-21(19)25)13-29-14(3)26/h7-10,18-21,28H,5-6,11-13H2,1-4H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyXIBGXTBKTVGFDR-CTWRKMMKSA-N
MW487.02 g/mol
LogP2.46
Rot. Bonds8

About [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate

[(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate (PubChem CID 154239842) has the molecular formula C22H31ClN2O6S and a molecular weight of 487.02 g/mol. Its IUPAC name is [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
PubChem CID154239842
Molecular FormulaC22H31ClN2O6S
Molecular Weight487.02 g/mol
Exact Mass486.16
IUPAC Name[(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
SMILESCCN(CC)CCN1c2ccccc2S[C@@H]2[C@H]1O[C@H](COC(C)=O)[C@](Cl)(OC(C)=O)[C@H]2O
InChIInChI=1S/C22H31ClN2O6S/c1-5-24(6-2)11-12-25-16-9-7-8-10-17(16)32-19-20(28)22(23,31-15(4)27)18(30-21(19)25)13-29-14(3)26/h7-10,18-21,28H,5-6,11-13H2,1-4H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyXIBGXTBKTVGFDR-CTWRKMMKSA-N
XLogP2.46
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate (CID 154239842) is [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate is CCN(CC)CCN1c2ccccc2S[C@@H]2[C@H]1O[C@H](COC(C)=O)[C@](Cl)(OC(C)=O)[C@H]2O.
What is the InChIKey of [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The InChIKey is XIBGXTBKTVGFDR-CTWRKMMKSA-N. The full InChI is InChI=1S/C22H31ClN2O6S/c1-5-24(6-2)11-12-25-16-9-7-8-10-17(16)32-19-20(28)22(23,31-15(4)27)18(30-21(19)25)13-29-14(3)26/h7-10,18-21,28H,5-6,11-13H2,1-4H3/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
[(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate has a molecular weight of 487.02 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,4aS,10aR)-3-acetyloxy-3-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-2,4,4a,10a-tetrahydropyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate is sourced from PubChem (CID 154239842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).