methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C28H48O4Si — CID 57092100

About methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 57092100) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
• PubChem CID: 57092100
• Molecular Formula: C28H48O4Si
• Molecular Weight: 476.77 g/mol
• Exact Mass: 476.33
• IUPAC Name: methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
• SMILES: CCCCCC(=O)C=CC1C(O[Si](C)(C)C(C)(C)C)C[C@H]2C=C(CCCCC(=O)OC)C[C@H]12
• InChI: InChI=1S/C28H48O4Si/c1-8-9-10-14-23(29)16-17-24-25-19-21(13-11-12-15-27(30)31-5)18-22(25)20-26(24)32-33(6,7)28(2,3)4/h16-18,22,24-26H,8-15,19-20H2,1-7H3/t22-,24?,25+,26?/m1/s1
• InChIKey: FHTOGNVOTDHZIW-QPUCXAADSA-N
• XLogP: 7.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.77
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?

The IUPAC name of methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 57092100) is methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?

The canonical SMILES for methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is CCCCCC(=O)C=CC1C(O[Si](C)(C)C(C)(C)C)C[C@H]2C=C(CCCCC(=O)OC)C[C@H]12.

What is the InChIKey of methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?

The InChIKey is FHTOGNVOTDHZIW-QPUCXAADSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-8-9-10-14-23(29)16-17-24-25-19-21(13-11-12-15-27(30)31-5)18-22(25)20-26(24)32-33(6,7)28(2,3)4/h16-18,22,24-26H,8-15,19-20H2,1-7H3/t22-,24?,25+,26?/m1/s1.

What are the key properties of methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?

methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 476.77 g/mol, XLogP of 7.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 57092100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).