[(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate

C19H25N3O5S — CID 11292708

IUPAC[(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1CO[C@@H]2[C@H](O[C@H](Sc3ccccc3)[C@@H]2OC(=O)C(C)(C)C)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H25N3O5S/c1-19(2,3)18(23)27-16-15-14(13(21-22-20)12(24-4)10-25-15)26-17(16)28-11-8-6-5-7-9-11/h5-9,12-17H,10H2,1-4H3/t12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyKHTFRWSDHHEYRY-HDKMNVHJSA-N
MW407.49 g/mol
LogP3.55
Rot. Bonds5

About [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate

[(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate (PubChem CID 11292708) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
PubChem CID11292708
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1CO[C@@H]2[C@H](O[C@H](Sc3ccccc3)[C@@H]2OC(=O)C(C)(C)C)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H25N3O5S/c1-19(2,3)18(23)27-16-15-14(13(21-22-20)12(24-4)10-25-15)26-17(16)28-11-8-6-5-7-9-11/h5-9,12-17H,10H2,1-4H3/t12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyKHTFRWSDHHEYRY-HDKMNVHJSA-N
XLogP3.55
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,3aR,6R,7R,7aS)-7-azido-6-methoxy-2-phenylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl] 2,2-dimethylpropanoate
CID 102574170
[(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
CID 58668974
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
CID 11467013
[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 130471424
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(4aR,6S,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 102438610
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 90050362
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate (CID 11292708) is [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate is CO[C@@H]1CO[C@@H]2[C@H](O[C@H](Sc3ccccc3)[C@@H]2OC(=O)C(C)(C)C)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate?
The InChIKey is KHTFRWSDHHEYRY-HDKMNVHJSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-19(2,3)18(23)27-16-15-14(13(21-22-20)12(24-4)10-25-15)26-17(16)28-11-8-6-5-7-9-11/h5-9,12-17H,10H2,1-4H3/t12-,13-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate?
[(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate has a molecular weight of 407.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11292708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).