methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate

C22H38O5Si — CID 10573643

About methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate

methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 10573643) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate
• PubChem CID: 10573643
• Molecular Formula: C22H38O5Si
• Molecular Weight: 410.63 g/mol
• Exact Mass: 410.25
• IUPAC Name: methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate
• SMILES: C=C1C[C@H]2C[C@H](OC)[C@@H](CCCO[Si](C)(C)C(C)(C)C)[C@@](C(=O)OC)(C1)C2=O
• InChI: InChI=1S/C22H38O5Si/c1-15-12-16-13-18(25-5)17(22(14-15,19(16)23)20(24)26-6)10-9-11-27-28(7,8)21(2,3)4/h16-18H,1,9-14H2,2-8H3/t16-,17+,18-,22-/m0/s1
• InChIKey: JNSLAZPMSCCFMU-SUWCGCSTSA-N
• XLogP: 4.52
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate?

The IUPAC name of methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate (CID 10573643) is methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate.

What is the SMILES notation for methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate?

The canonical SMILES for methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate is C=C1C[C@H]2C[C@H](OC)[C@@H](CCCO[Si](C)(C)C(C)(C)C)[C@@](C(=O)OC)(C1)C2=O.

What is the InChIKey of methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate?

The InChIKey is JNSLAZPMSCCFMU-SUWCGCSTSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-15-12-16-13-18(25-5)17(22(14-15,19(16)23)20(24)26-6)10-9-11-27-28(7,8)21(2,3)4/h16-18H,1,9-14H2,2-8H3/t16-,17+,18-,22-/m0/s1.

What are the key properties of methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate?

methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 410.63 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,3S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-7-methylidene-9-oxobicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 10573643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).