(1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C18H32O2S — CID 58420729

About (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 58420729) has the molecular formula C18H32O2S and a molecular weight of 318.56 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• PubChem CID: 58420729
• Molecular Formula: C18H32O2S
• Molecular Weight: 318.56 g/mol
• Exact Mass: 318.25
• IUPAC Name: (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• SMILES: [2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)(OS)C([2H])([2H])[2H]
• InChI: InChI=1S/C18H32O2S/c1-13(7-5-11-17(2,3)20-21)14-9-10-15-16(19)8-6-12-18(14,15)4/h13-15,21H,5-12H2,1-4H3/t13-,14-,15+,18-/m1/s1/i2D3,3D3
• InChIKey: YEKZGVQODNQZAZ-ZLCVAETDSA-N
• XLogP: 5.22
• TPSA: 26.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	318.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 58420729) is (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is [2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)(OS)C([2H])([2H])[2H].

What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The InChIKey is YEKZGVQODNQZAZ-ZLCVAETDSA-N. The full InChI is InChI=1S/C18H32O2S/c1-13(7-5-11-17(2,3)20-21)14-9-10-15-16(19)8-6-12-18(14,15)4/h13-15,21H,5-12H2,1-4H3/t13-,14-,15+,18-/m1/s1/i2D3,3D3.

What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

(1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 318.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 58420729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).