[(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-tert-butyl-dimethylsilane

C24H39N3O6SSi — CID 66554367

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-tert-butyl-dimethylsilane
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Sc3ccccc3)O[C@H](CN=[N+]=[N-])[C@H]2O[C@]1(C)OC
InChIInChI=1S/C24H39N3O6SSi/c1-22(2,3)35(8,9)33-20-19-18(31-23(4,28-6)24(5,29-7)32-19)17(15-26-27-25)30-21(20)34-16-13-11-10-12-14-16/h10-14,17-21H,15H2,1-9H3/t17-,18-,19+,20+,21-,23+,24+/m1/s1
InChIKeyDQKAHCRPISTJQR-CAUAKYCLSA-N
MW525.74 g/mol
LogP5.71
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-tert-butyl-dimethylsilane

[(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-tert-butyl-dimethylsilane (PubChem CID 66554367) has the molecular formula C24H39N3O6SSi and a molecular weight of 525.74 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-tert-butyl-dimethylsilane.

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-tert-butyl-dimethylsilane
PubChem CID66554367
Molecular FormulaC24H39N3O6SSi
Molecular Weight525.74 g/mol
Exact Mass525.23
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-tert-butyl-dimethylsilane
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Sc3ccccc3)O[C@H](CN=[N+]=[N-])[C@H]2O[C@]1(C)OC
InChIInChI=1S/C24H39N3O6SSi/c1-22(2,3)35(8,9)33-20-19-18(31-23(4,28-6)24(5,29-7)32-19)17(15-26-27-25)30-21(20)34-16-13-11-10-12-14-16/h10-14,17-21H,15H2,1-9H3/t17-,18-,19+,20+,21-,23+,24+/m1/s1
InChIKeyDQKAHCRPISTJQR-CAUAKYCLSA-N
XLogP5.71
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 55.71
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'}

Analyze [(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-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(2S,5R)-2-[(3S,6R)-6-azido-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 138966127
[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 58679003
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane
CID 11654060
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
[(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
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
[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate
CID 53344535
[(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate
CID 53344536
[(2R,3R,4R,5R)-3-azido-5-[diethyl(propan-2-yl)silyl]oxy-2-phenylsulfanyloxan-4-yl]oxy-diethyl-propan-2-ylsilane
CID 56833678
(2S,3S,4aR,5R,7R,8S,8aR)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 66554311
[(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
[(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane
CID 71482199

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-tert-butyl-dimethylsilane?
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-tert-butyl-dimethylsilane (CID 66554367) 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-tert-butyl-dimethylsilane.
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-tert-butyl-dimethylsilane?
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-tert-butyl-dimethylsilane is CO[C@@]1(C)O[C@@H]2[C@H](O[Si](C)(C)C(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-tert-butyl-dimethylsilane?
The InChIKey is DQKAHCRPISTJQR-CAUAKYCLSA-N. The full InChI is InChI=1S/C24H39N3O6SSi/c1-22(2,3)35(8,9)33-20-19-18(31-23(4,28-6)24(5,29-7)32-19)17(15-26-27-25)30-21(20)34-16-13-11-10-12-14-16/h10-14,17-21H,15H2,1-9H3/t17-,18-,19+,20+,21-,23+,24+/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-tert-butyl-dimethylsilane?
[(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-tert-butyl-dimethylsilane has a molecular weight of 525.74 g/mol, XLogP of 5.71, 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-tert-butyl-dimethylsilane is sourced from PubChem (CID 66554367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).