S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate

C20H27N3O6S2 — CID 53304578

IUPACS-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](Sc3ccccc3)O[C@H](CSC(C)=O)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C20H27N3O6S2/c1-12(24)30-11-14-16-17(29-20(3,26-5)19(2,25-4)28-16)15(22-23-21)18(27-14)31-13-9-7-6-8-10-13/h6-10,14-18H,11H2,1-5H3/t14-,15-,16-,17-,18+,19+,20+/m1/s1
InChIKeyKRDVHMRZHRITKW-PHJNVHRLSA-N
MW469.59 g/mol
LogP3.97
Rot. Bonds7

About S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate

S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate (PubChem CID 53304578) has the molecular formula C20H27N3O6S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate
PubChem CID53304578
Molecular FormulaC20H27N3O6S2
Molecular Weight469.59 g/mol
Exact Mass469.13
IUPAC NameS-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](Sc3ccccc3)O[C@H](CSC(C)=O)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C20H27N3O6S2/c1-12(24)30-11-14-16-17(29-20(3,26-5)19(2,25-4)28-16)15(22-23-21)18(27-14)31-13-9-7-6-8-10-13/h6-10,14-18H,11H2,1-5H3/t14-,15-,16-,17-,18+,19+,20+/m1/s1
InChIKeyKRDVHMRZHRITKW-PHJNVHRLSA-N
XLogP3.97
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate with MolForge

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Related Compounds

(4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
CID 101385428
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 130471424
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739

Frequently Asked Questions

What is the IUPAC name of S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate (CID 53304578) is S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate is CO[C@@]1(C)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](Sc3ccccc3)O[C@H](CSC(C)=O)[C@H]2O[C@]1(C)OC.
What is the InChIKey of S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate?
The InChIKey is KRDVHMRZHRITKW-PHJNVHRLSA-N. The full InChI is InChI=1S/C20H27N3O6S2/c1-12(24)30-11-14-16-17(29-20(3,26-5)19(2,25-4)28-16)15(22-23-21)18(27-14)31-13-9-7-6-8-10-13/h6-10,14-18H,11H2,1-5H3/t14-,15-,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate?
S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate has a molecular weight of 469.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate is sourced from PubChem (CID 53304578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).