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

C20H27N3O7S2 — CID 53306469

IUPACS-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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](S(=O)c3ccccc3)O[C@H](CSC(C)=O)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C20H27N3O7S2/c1-12(24)31-11-14-16-17(30-20(3,27-5)19(2,26-4)29-16)15(22-23-21)18(28-14)32(25)13-9-7-6-8-10-13/h6-10,14-18H,11H2,1-5H3/t14-,15-,16-,17-,18+,19+,20+,32?/m1/s1
InChIKeyGFCXULBLRITVBU-WZHQYWCESA-N
MW485.58 g/mol
LogP2.99
Rot. Bonds7

About S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate (PubChem CID 53306469) has the molecular formula C20H27N3O7S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate
PubChem CID53306469
Molecular FormulaC20H27N3O7S2
Molecular Weight485.58 g/mol
Exact Mass485.13
IUPAC NameS-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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](S(=O)c3ccccc3)O[C@H](CSC(C)=O)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C20H27N3O7S2/c1-12(24)31-11-14-16-17(30-20(3,27-5)19(2,26-4)29-16)15(22-23-21)18(28-14)32(25)13-9-7-6-8-10-13/h6-10,14-18H,11H2,1-5H3/t14-,15-,16-,17-,18+,19+,20+,32?/m1/s1
InChIKeyGFCXULBLRITVBU-WZHQYWCESA-N
XLogP2.99
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.99
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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate (CID 53306469) is S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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](S(=O)c3ccccc3)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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate?
The InChIKey is GFCXULBLRITVBU-WZHQYWCESA-N. The full InChI is InChI=1S/C20H27N3O7S2/c1-12(24)31-11-14-16-17(30-20(3,27-5)19(2,26-4)29-16)15(22-23-21)18(28-14)32(25)13-9-7-6-8-10-13/h6-10,14-18H,11H2,1-5H3/t14-,15-,16-,17-,18+,19+,20+,32?/m1/s1.
What are the key properties of S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate has a molecular weight of 485.58 g/mol, XLogP of 2.99, 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-7-(benzenesulfinyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate is sourced from PubChem (CID 53306469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).