[(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

C19H22ClNO7S — CID 67808982

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@H]2[C@@H](Sc3ccc(Cl)cc3N2C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22ClNO7S/c1-9(22)25-8-14-16(26-10(2)23)17(27-11(3)24)18-19(28-14)21(4)13-7-12(20)5-6-15(13)29-18/h5-7,14,16-19H,8H2,1-4H3/t14-,16-,17+,18+,19+/m1/s1
InChIKeyCEECUEZTZVTQQI-IQRFUGTFSA-N
MW443.91 g/mol
LogP2.40
Rot. Bonds4

About [(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

[(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 (PubChem CID 67808982) has the molecular formula C19H22ClNO7S and a molecular weight of 443.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67808982
Molecular FormulaC19H22ClNO7S
Molecular Weight443.91 g/mol
Exact Mass443.08
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@H]2[C@@H](Sc3ccc(Cl)cc3N2C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22ClNO7S/c1-9(22)25-8-14-16(26-10(2)23)17(27-11(3)24)18-19(28-14)21(4)13-7-12(20)5-6-15(13)29-18/h5-7,14,16-19H,8H2,1-4H3/t14-,16-,17+,18+,19+/m1/s1
InChIKeyCEECUEZTZVTQQI-IQRFUGTFSA-N
XLogP2.40
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(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
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
CID 102295826
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@H]2[C@@H](Sc3ccc(Cl)cc3N2C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is CEECUEZTZVTQQI-IQRFUGTFSA-N. The full InChI is InChI=1S/C19H22ClNO7S/c1-9(22)25-8-14-16(26-10(2)23)17(27-11(3)24)18-19(28-14)21(4)13-7-12(20)5-6-15(13)29-18/h5-7,14,16-19H,8H2,1-4H3/t14-,16-,17+,18+,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 443.91 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67808982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).