(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

C18H25N3O6S — CID 66554311

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

About (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

(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 (PubChem CID 66554311) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66554311
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name(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
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O)[C@@H](Sc3ccccc3)O[C@H](CN=[N+]=[N-])[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H25N3O6S/c1-17(23-3)18(2,24-4)27-15-13(22)16(28-11-8-6-5-7-9-11)25-12(10-20-21-19)14(15)26-17/h5-9,12-16,22H,10H2,1-4H3/t12-,13+,14-,15-,16-,17+,18+/m1/s1
InChIKeySVDJAQJMWBHLAN-CTISPVFFSA-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'}

Analyze (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 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
(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
CID 138966129
(2S,3R,4R,5R)-2-[azido(hydroxy)methyl]-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137527336
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137531440
2-(Azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 166506882
(3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 169956292
(4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 146170076
(5R,8R)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 164670877
(5R,8S)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 164670878
(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 132537636
(4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 134814349
(2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 122402596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]1(C)O[C@@H]2[C@H](O)[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,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?
The InChIKey is SVDJAQJMWBHLAN-CTISPVFFSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-17(23-3)18(2,24-4)27-15-13(22)16(28-11-8-6-5-7-9-11)25-12(10-20-21-19)14(15)26-17/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,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?
(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 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,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 is sourced from PubChem (CID 66554311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).