[(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

C20H27N3O4S — CID 102574170

IUPAC[(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
SMILESCO[C@@H]1CC[C@H]2[C@@H](OC(=O)C(C)(C)C)[C@@H](Sc3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H27N3O4S/c1-20(2,3)19(24)27-17-13-10-11-14(25-4)15(22-23-21)16(13)26-18(17)28-12-8-6-5-7-9-12/h5-9,13-18H,10-11H2,1-4H3/t13-,14-,15-,16+,17-,18-/m1/s1
InChIKeyCRENPOLVFQKZCJ-PDCGBLAGSA-N
MW405.52 g/mol
LogP4.57
Rot. Bonds5

About [(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

[(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 (PubChem CID 102574170) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102574170
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name[(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
SMILESCO[C@@H]1CC[C@H]2[C@@H](OC(=O)C(C)(C)C)[C@@H](Sc3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H27N3O4S/c1-20(2,3)19(24)27-17-13-10-11-14(25-4)15(22-23-21)16(13)26-18(17)28-12-8-6-5-7-9-12/h5-9,13-18H,10-11H2,1-4H3/t13-,14-,15-,16+,17-,18-/m1/s1
InChIKeyCRENPOLVFQKZCJ-PDCGBLAGSA-N
XLogP4.57
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,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 with MolForge

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Related Compounds

[(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
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
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,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[(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
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate
CID 100998841
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118883365
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 11398659

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1CC[C@H]2[C@@H](OC(=O)C(C)(C)C)[C@@H](Sc3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(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?
The InChIKey is CRENPOLVFQKZCJ-PDCGBLAGSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-20(2,3)19(24)27-17-13-10-11-14(25-4)15(22-23-21)16(13)26-18(17)28-12-8-6-5-7-9-12/h5-9,13-18H,10-11H2,1-4H3/t13-,14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 405.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102574170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).