[(2S,3S,4aS,5R,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]methanol

C18H25N3O6S — CID 53306142

IUPAC[(2S,3S,4aS,5R,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]methanol
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](Sc3ccccc3)O[C@H](CO)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H25N3O6S/c1-17(23-3)18(2,24-4)27-15-13(20-21-19)16(25-12(10-22)14(15)26-17)28-11-8-6-5-7-9-11/h5-9,12-16,22H,10H2,1-4H3/t12-,13-,14-,15-,16+,17+,18+/m1/s1
InChIKeyKROFRGLCJXNFJT-MVEAFLSBSA-N
MW411.48 g/mol
LogP2.68
Rot. Bonds6

About [(2S,3S,4aS,5R,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]methanol

[(2S,3S,4aS,5R,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]methanol (PubChem CID 53306142) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2S,3S,4aS,5R,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]methanol.

Molecular Properties

Compound Name[(2S,3S,4aS,5R,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]methanol
PubChem CID53306142
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[(2S,3S,4aS,5R,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]methanol
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](Sc3ccccc3)O[C@H](CO)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H25N3O6S/c1-17(23-3)18(2,24-4)27-15-13(20-21-19)16(25-12(10-22)14(15)26-17)28-11-8-6-5-7-9-11/h5-9,12-16,22H,10H2,1-4H3/t12-,13-,14-,15-,16+,17+,18+/m1/s1
InChIKeyKROFRGLCJXNFJT-MVEAFLSBSA-N
XLogP2.68
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aS,5R,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]methanol?
The IUPAC name of [(2S,3S,4aS,5R,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]methanol (CID 53306142) is [(2S,3S,4aS,5R,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]methanol.
What is the SMILES notation for [(2S,3S,4aS,5R,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]methanol?
The canonical SMILES for [(2S,3S,4aS,5R,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]methanol is CO[C@@]1(C)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](Sc3ccccc3)O[C@H](CO)[C@H]2O[C@]1(C)OC.
What is the InChIKey of [(2S,3S,4aS,5R,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]methanol?
The InChIKey is KROFRGLCJXNFJT-MVEAFLSBSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-17(23-3)18(2,24-4)27-15-13(20-21-19)16(25-12(10-22)14(15)26-17)28-11-8-6-5-7-9-11/h5-9,12-16,22H,10H2,1-4H3/t12-,13-,14-,15-,16+,17+,18+/m1/s1.
What are the key properties of [(2S,3S,4aS,5R,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]methanol?
[(2S,3S,4aS,5R,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]methanol has a molecular weight of 411.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aS,5R,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]methanol is sourced from PubChem (CID 53306142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).