methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate

C26H46O5Si — CID 10837957

About methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate

methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate (PubChem CID 10837957) has the molecular formula C26H46O5Si and a molecular weight of 466.74 g/mol. Its IUPAC name is methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate
• PubChem CID: 10837957
• Molecular Formula: C26H46O5Si
• Molecular Weight: 466.74 g/mol
• Exact Mass: 466.31
• IUPAC Name: methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate
• SMILES: CCCC[C@]1([C@@H](/C=C/C(C)=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)CCC2(CCCCO2)O1
• InChI: InChI=1S/C26H46O5Si/c1-9-10-15-25(17-18-26(31-25)16-11-12-19-29-26)22(30-32(7,8)24(3,4)5)14-13-21(2)20-23(27)28-6/h13-14,20,22H,9-12,15-19H2,1-8H3/b14-13+,21-20+/t22-,25-,26?/m1/s1
• InChIKey: ZYMBENJYHBUGEC-IGSQHZHCSA-N
• XLogP: 6.69
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.74
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate?

The IUPAC name of methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate (CID 10837957) is methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate?

The canonical SMILES for methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate is CCCC[C@]1([C@@H](/C=C/C(C)=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)CCC2(CCCCO2)O1.

What is the InChIKey of methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate?

The InChIKey is ZYMBENJYHBUGEC-IGSQHZHCSA-N. The full InChI is InChI=1S/C26H46O5Si/c1-9-10-15-25(17-18-26(31-25)16-11-12-19-29-26)22(30-32(7,8)24(3,4)5)14-13-21(2)20-23(27)28-6/h13-14,20,22H,9-12,15-19H2,1-8H3/b14-13+,21-20+/t22-,25-,26?/m1/s1.

What are the key properties of methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate?

methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate has a molecular weight of 466.74 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-methylhexa-2,4-dienoate is sourced from PubChem (CID 10837957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).