(1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one

C20H29N3O2 — CID 130246587

About (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one

(1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 130246587) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

• Compound Name: (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
• PubChem CID: 130246587
• Molecular Formula: C20H29N3O2
• Molecular Weight: 343.47 g/mol
• Exact Mass: 343.23
• IUPAC Name: (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
• SMILES: C=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CCC4C[C@@H]3C(=O)O4)CC[C@]12C
• InChI: InChI=1S/C20H29N3O2/c1-12-4-5-15-14(11-22-23-21)16(7-9-19(12,15)2)20(3)8-6-13-10-17(20)18(24)25-13/h13-17H,1,4-11H2,2-3H3/t13?,14-,15-,16-,17+,19+,20+/m0/s1
• InChIKey: OJZKHRUSUUJPKI-RGNYIMNZSA-N
• XLogP: 5.03
• TPSA: 75.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?

The IUPAC name of (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one (CID 130246587) is (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one.

What is the SMILES notation for (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?

The canonical SMILES for (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one is C=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CCC4C[C@@H]3C(=O)O4)CC[C@]12C.

What is the InChIKey of (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?

The InChIKey is OJZKHRUSUUJPKI-RGNYIMNZSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-12-4-5-15-14(11-22-23-21)16(7-9-19(12,15)2)20(3)8-6-13-10-17(20)18(24)25-13/h13-17H,1,4-11H2,2-3H3/t13?,14-,15-,16-,17+,19+,20+/m0/s1.

What are the key properties of (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?

(1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 343.47 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 130246587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).