(2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol

C25H39N3O5SSi — CID 135034005

IUPAC(2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol
SMILESC=C(CC1CC(C)CC2(O)O[C@@H](CN=[N+]=[N-])CC12S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39N3O5SSi/c1-18-13-20(14-19(2)33-35(6,7)23(3,4)5)24(34(30,31)22-11-9-8-10-12-22)16-21(17-27-28-26)32-25(24,29)15-18/h8-12,18,20-21,29H,2,13-17H2,1,3-7H3/t18?,20?,21-,24?,25?/m1/s1
InChIKeyRXHOJXHOPXRTIN-ZIHNDGIFSA-N
MW521.76 g/mol
LogP5.96
Rot. Bonds8

About (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol

(2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol (PubChem CID 135034005) has the molecular formula C25H39N3O5SSi and a molecular weight of 521.76 g/mol. Its IUPAC name is (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol.

Molecular Properties

Compound Name(2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol
PubChem CID135034005
Molecular FormulaC25H39N3O5SSi
Molecular Weight521.76 g/mol
Exact Mass521.24
IUPAC Name(2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol
SMILESC=C(CC1CC(C)CC2(O)O[C@@H](CN=[N+]=[N-])CC12S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39N3O5SSi/c1-18-13-20(14-19(2)33-35(6,7)23(3,4)5)24(34(30,31)22-11-9-8-10-12-22)16-21(17-27-28-26)32-25(24,29)15-18/h8-12,18,20-21,29H,2,13-17H2,1,3-7H3/t18?,20?,21-,24?,25?/m1/s1
InChIKeyRXHOJXHOPXRTIN-ZIHNDGIFSA-N
XLogP5.96
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.76
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135034223
1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135034473
1-[(2R,3aS,4S,6R,7aS)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 71578778
(2R,3aS,4S,6R,7aS)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol
CID 71578864

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol?
The IUPAC name of (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol (CID 135034005) is (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol.
What is the SMILES notation for (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol?
The canonical SMILES for (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol is C=C(CC1CC(C)CC2(O)O[C@@H](CN=[N+]=[N-])CC12S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol?
The InChIKey is RXHOJXHOPXRTIN-ZIHNDGIFSA-N. The full InChI is InChI=1S/C25H39N3O5SSi/c1-18-13-20(14-19(2)33-35(6,7)23(3,4)5)24(34(30,31)22-11-9-8-10-12-22)16-21(17-27-28-26)32-25(24,29)15-18/h8-12,18,20-21,29H,2,13-17H2,1,3-7H3/t18?,20?,21-,24?,25?/m1/s1.
What are the key properties of (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol?
(2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol has a molecular weight of 521.76 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-ol is sourced from PubChem (CID 135034005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).