(4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one

C23H38O3Si — CID 102289151

About (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one

(4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one (PubChem CID 102289151) has the molecular formula C23H38O3Si and a molecular weight of 390.64 g/mol. Its IUPAC name is (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one
• PubChem CID: 102289151
• Molecular Formula: C23H38O3Si
• Molecular Weight: 390.64 g/mol
• Exact Mass: 390.26
• IUPAC Name: (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one
• SMILES: C=C[C@H]1C[C@@H](C=C)[C@]2(C1)C(=O)OC[C@@H]2C(CC(=C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H38O3Si/c1-10-17-13-18(11-2)23(14-17)19(15-25-21(23)24)20(12-16(3)4)26-27(8,9)22(5,6)7/h10-11,17-20H,1-3,12-15H2,4-9H3/t17-,18+,19+,20?,23-/m0/s1
• InChIKey: RLBFMYCXJSCWQA-GBWLDTBPSA-N
• XLogP: 5.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one?

The IUPAC name of (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one (CID 102289151) is (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one.

What is the SMILES notation for (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one?

The canonical SMILES for (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one is C=C[C@H]1C[C@@H](C=C)[C@]2(C1)C(=O)OC[C@@H]2C(CC(=C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one?

The InChIKey is RLBFMYCXJSCWQA-GBWLDTBPSA-N. The full InChI is InChI=1S/C23H38O3Si/c1-10-17-13-18(11-2)23(14-17)19(15-25-21(23)24)20(12-16(3)4)26-27(8,9)22(5,6)7/h10-11,17-20H,1-3,12-15H2,4-9H3/t17-,18+,19+,20?,23-/m0/s1.

What are the key properties of (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one?

(4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 390.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 102289151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).