methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate

C29H52O3Si — CID 72958846

About methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate

methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate (PubChem CID 72958846) has the molecular formula C29H52O3Si and a molecular weight of 476.82 g/mol. Its IUPAC name is methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
• PubChem CID: 72958846
• Molecular Formula: C29H52O3Si
• Molecular Weight: 476.82 g/mol
• Exact Mass: 476.37
• IUPAC Name: methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
• SMILES: C=C1CCC2C(C)(CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CCC(=O)OC
• InChI: InChI=1S/C29H52O3Si/c1-21(2)13-12-19-29(8)24-16-14-22(3)23(15-17-26(30)31-9)28(24,7)20-18-25(29)32-33(10,11)27(4,5)6/h13,23-25H,3,12,14-20H2,1-2,4-11H3
• InChIKey: BGVKWTOWYFGZSY-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.82
LogP ≤ 5	8.47
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 methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate?

The IUPAC name of methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate (CID 72958846) is methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate.

What is the SMILES notation for methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate?

The canonical SMILES for methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate is C=C1CCC2C(C)(CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CCC(=O)OC.

What is the InChIKey of methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate?

The InChIKey is BGVKWTOWYFGZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O3Si/c1-21(2)13-12-19-29(8)24-16-14-22(3)23(15-17-26(30)31-9)28(24,7)20-18-25(29)32-33(10,11)27(4,5)6/h13,23-25H,3,12,14-20H2,1-2,4-11H3.

What are the key properties of methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate?

methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate has a molecular weight of 476.82 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate is sourced from PubChem (CID 72958846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).