dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C25H42O5Si — CID 101022129

About dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 101022129) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
• PubChem CID: 101022129
• Molecular Formula: C25H42O5Si
• Molecular Weight: 450.69 g/mol
• Exact Mass: 450.28
• IUPAC Name: dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
• SMILES: COC(=O)C1(C(=O)OC)CC2=C(C)C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H]2C1
• InChI: InChI=1S/C25H42O5Si/c1-16(2)31(17(3)4,18(5)6)30-15-20-10-11-21-13-25(23(26)28-8,24(27)29-9)14-22(21)19(7)12-20/h10-11,16-18,20-21H,12-15H2,1-9H3/t20-,21-/m0/s1
• InChIKey: GCUDDDIFGILLGR-SFTDATJTSA-N
• XLogP: 5.81
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.69
LogP ≤ 5	5.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?

The IUPAC name of dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 101022129) is dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

What is the SMILES notation for dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?

The canonical SMILES for dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H]2C1.

What is the InChIKey of dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?

The InChIKey is GCUDDDIFGILLGR-SFTDATJTSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-16(2)31(17(3)4,18(5)6)30-15-20-10-11-21-13-25(23(26)28-8,24(27)29-9)14-22(21)19(7)12-20/h10-11,16-18,20-21H,12-15H2,1-9H3/t20-,21-/m0/s1.

What are the key properties of dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?

dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 450.69 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (3aR,6R)-8-methyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 101022129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).