1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one

C19H25N3O5S — CID 135034473

IUPAC1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
SMILESCC(=O)CC1CC(C)CC2(O)O[C@H](CN=[N+]=[N-])CC12S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N3O5S/c1-13-8-15(9-14(2)23)18(28(25,26)17-6-4-3-5-7-17)11-16(12-21-22-20)27-19(18,24)10-13/h3-7,13,15-16,24H,8-12H2,1-2H3/t13?,15?,16-,18?,19?/m0/s1
InChIKeyRGZJBHJCCZLFAS-IIAQBDNHSA-N
MW407.49 g/mol
LogP3.01
Rot. Bonds6

About 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one

1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one (PubChem CID 135034473) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
PubChem CID135034473
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
SMILESCC(=O)CC1CC(C)CC2(O)O[C@H](CN=[N+]=[N-])CC12S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N3O5S/c1-13-8-15(9-14(2)23)18(28(25,26)17-6-4-3-5-7-17)11-16(12-21-22-20)27-19(18,24)10-13/h3-7,13,15-16,24H,8-12H2,1-2H3/t13?,15?,16-,18?,19?/m0/s1
InChIKeyRGZJBHJCCZLFAS-IIAQBDNHSA-N
XLogP3.01
TPSA129.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[(2R)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135033912
(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
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)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135034472
1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 139040775
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 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one?
The IUPAC name of 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) is 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one?
The canonical SMILES for 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one is CC(=O)CC1CC(C)CC2(O)O[C@H](CN=[N+]=[N-])CC12S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one?
The InChIKey is RGZJBHJCCZLFAS-IIAQBDNHSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-13-8-15(9-14(2)23)18(28(25,26)17-6-4-3-5-7-17)11-16(12-21-22-20)27-19(18,24)10-13/h3-7,13,15-16,24H,8-12H2,1-2H3/t13?,15?,16-,18?,19?/m0/s1.
What are the key properties of 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one?
1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one has a molecular weight of 407.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one is sourced from PubChem (CID 135034473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).