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

C21H33N3O6SSi — CID 66554312

IUPAC[(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C)[C@@H](Sc3ccccc3)O[C@H](CN=[N+]=[N-])[C@H]2O[C@]1(C)OC
InChIInChI=1S/C21H33N3O6SSi/c1-20(25-3)21(2,26-4)29-17-16(28-20)15(13-23-24-22)27-19(18(17)30-32(5,6)7)31-14-11-9-8-10-12-14/h8-12,15-19H,13H2,1-7H3/t15-,16-,17+,18+,19-,20+,21+/m1/s1
InChIKeyZGHHRQNAZPYJFX-XITMGRHOSA-N
MW483.66 g/mol
LogP4.54
Rot. Bonds8

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

[(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane (PubChem CID 66554312) has the molecular formula C21H33N3O6SSi and a molecular weight of 483.66 g/mol. Its IUPAC name is [(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane
PubChem CID66554312
Molecular FormulaC21H33N3O6SSi
Molecular Weight483.66 g/mol
Exact Mass483.19
IUPAC Name[(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C)[C@@H](Sc3ccccc3)O[C@H](CN=[N+]=[N-])[C@H]2O[C@]1(C)OC
InChIInChI=1S/C21H33N3O6SSi/c1-20(25-3)21(2,26-4)29-17-16(28-20)15(13-23-24-22)27-19(18(17)30-32(5,6)7)31-14-11-9-8-10-12-14/h8-12,15-19H,13H2,1-7H3/t15-,16-,17+,18+,19-,20+,21+/m1/s1
InChIKeyZGHHRQNAZPYJFX-XITMGRHOSA-N
XLogP4.54
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.54
H-Bond Donors ≤ 50
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': 'heavy_metal', '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,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane?
The IUPAC name of [(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane (CID 66554312) is [(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane?
The canonical SMILES for [(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane is CO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C)[C@@H](Sc3ccccc3)O[C@H](CN=[N+]=[N-])[C@H]2O[C@]1(C)OC.
What is the InChIKey of [(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane?
The InChIKey is ZGHHRQNAZPYJFX-XITMGRHOSA-N. The full InChI is InChI=1S/C21H33N3O6SSi/c1-20(25-3)21(2,26-4)29-17-16(28-20)15(13-23-24-22)27-19(18(17)30-32(5,6)7)31-14-11-9-8-10-12-14/h8-12,15-19H,13H2,1-7H3/t15-,16-,17+,18+,19-,20+,21+/m1/s1.
What are the key properties of [(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane?
[(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane has a molecular weight of 483.66 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aR,5R,7R,8S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy-trimethylsilane is sourced from PubChem (CID 66554312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).