dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate

C26H46O5Si — CID 68572098

About dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate

dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate (PubChem CID 68572098) has the molecular formula C26H46O5Si and a molecular weight of 466.74 g/mol. Its IUPAC name is dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate
• PubChem CID: 68572098
• Molecular Formula: C26H46O5Si
• Molecular Weight: 466.74 g/mol
• Exact Mass: 466.31
• IUPAC Name: dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate
• SMILES: COC(=O)C(CCC1(C2CCC3C(O[Si](C)(C)C(C)(C)C)CCC[C@@]32C)CC1)C(=O)OC
• InChI: InChI=1S/C26H46O5Si/c1-24(2,3)32(7,8)31-20-10-9-14-25(4)19(20)11-12-21(25)26(16-17-26)15-13-18(22(27)29-5)23(28)30-6/h18-21H,9-17H2,1-8H3/t19?,20?,21?,25-/m0/s1
• InChIKey: JSBKXQNPPTZAKV-CTSGKLTCSA-N
• XLogP: 6.12
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.74
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate?

The IUPAC name of dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate (CID 68572098) is dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate.

What is the SMILES notation for dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate?

The canonical SMILES for dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate is COC(=O)C(CCC1(C2CCC3C(O[Si](C)(C)C(C)(C)C)CCC[C@@]32C)CC1)C(=O)OC.

What is the InChIKey of dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate?

The InChIKey is JSBKXQNPPTZAKV-CTSGKLTCSA-N. The full InChI is InChI=1S/C26H46O5Si/c1-24(2,3)32(7,8)31-20-10-9-14-25(4)19(20)11-12-21(25)26(16-17-26)15-13-18(22(27)29-5)23(28)30-6/h18-21H,9-17H2,1-8H3/t19?,20?,21?,25-/m0/s1.

What are the key properties of dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate?

dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate has a molecular weight of 466.74 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate is sourced from PubChem (CID 68572098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).