methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate

C27H44O5Si — CID 134948450

About methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate

methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate (PubChem CID 134948450) has the molecular formula C27H44O5Si and a molecular weight of 476.73 g/mol. Its IUPAC name is methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate
• PubChem CID: 134948450
• Molecular Formula: C27H44O5Si
• Molecular Weight: 476.73 g/mol
• Exact Mass: 476.30
• IUPAC Name: methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate
• SMILES: COC(=O)[C@]12C[C@@]1(C)C1(CC3CC[C@]1(CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)C3)OC2=O
• InChI: InChI=1S/C27H44O5Si/c1-18(2)11-10-13-25-14-12-19(15-20(25)32-33(8,9)23(3,4)5)16-27(25)24(6)17-26(24,21(28)30-7)22(29)31-27/h11,19-20H,10,12-17H2,1-9H3/t19?,20?,24-,25-,26+,27?/m1/s1
• InChIKey: ZBXPHCVXFRIZSR-PASZQZJKSA-N
• XLogP: 6.18
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.73
LogP ≤ 5	6.18
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 methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate?

The IUPAC name of methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate (CID 134948450) is methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate.

What is the SMILES notation for methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate?

The canonical SMILES for methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate is COC(=O)[C@]12C[C@@]1(C)C1(CC3CC[C@]1(CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)C3)OC2=O.

What is the InChIKey of methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate?

The InChIKey is ZBXPHCVXFRIZSR-PASZQZJKSA-N. The full InChI is InChI=1S/C27H44O5Si/c1-18(2)11-10-13-25-14-12-19(15-20(25)32-33(8,9)23(3,4)5)16-27(25)24(6)17-26(24,21(28)30-7)22(29)31-27/h11,19-20H,10,12-17H2,1-9H3/t19?,20?,24-,25-,26+,27?/m1/s1.

What are the key properties of methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate?

methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate has a molecular weight of 476.73 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate is sourced from PubChem (CID 134948450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).