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

C22H31ClN2O6S — CID 86749910

IUPAC[(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]21
InChIInChI=1S/C22H31ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-19(28)20(30-14(4)27)17(31-22(21)25)12-29-13(3)26/h7-8,11,17,19-22,28H,5-6,9-10,12H2,1-4H3/t17-,19+,20-,21+,22-/m1/s1
InChIKeyDMVFZBJOVSOQNO-KMKNWIINSA-N
MW487.02 g/mol
LogP2.54
Rot. Bonds8

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

[(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate (PubChem CID 86749910) 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-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
PubChem CID86749910
Molecular FormulaC22H31ClN2O6S
Molecular Weight487.02 g/mol
Exact Mass486.16
IUPAC Name[(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]21
InChIInChI=1S/C22H31ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-19(28)20(30-14(4)27)17(31-22(21)25)12-29-13(3)26/h7-8,11,17,19-22,28H,5-6,9-10,12H2,1-4H3/t17-,19+,20-,21+,22-/m1/s1
InChIKeyDMVFZBJOVSOQNO-KMKNWIINSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate
CID 154133752
[(2R,3R,4S,4aS,10aS)-3,4-diacetyloxy-8-chloro-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
CID 67808982
[(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
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate
CID 138577917
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
CID 101083860
[(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
CID 101333901
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 18336822
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate (CID 86749910) is [(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]21.
What is the InChIKey of [(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The InChIKey is DMVFZBJOVSOQNO-KMKNWIINSA-N. The full InChI is InChI=1S/C22H31ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-19(28)20(30-14(4)27)17(31-22(21)25)12-29-13(3)26/h7-8,11,17,19-22,28H,5-6,9-10,12H2,1-4H3/t17-,19+,20-,21+,22-/m1/s1.
What are the key properties of [(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
[(2R,3S,4S,4aS,10aR)-3-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate has a molecular weight of 487.02 g/mol, XLogP of 2.54, 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-8-chloro-10-[2-(diethylamino)ethyl]-4-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate is sourced from PubChem (CID 86749910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).