methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C23H34O6Si — CID 10765290

IUPACmethyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OC)cc2c(c1O[Si](C)(C)C(C)(C)C)C(=O)OC2
InChIInChI=1S/C23H34O6Si/c1-15(10-12-19(24)27-6)9-11-17-18(26-5)13-16-14-28-22(25)20(16)21(17)29-30(7,8)23(2,3)4/h9,13H,10-12,14H2,1-8H3/b15-9+
InChIKeyDHNNXXPSPJPPCD-OQLLNIDSSA-N
MW434.61 g/mol
LogP5.19
Rot. Bonds8

About methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 10765290) has the molecular formula C23H34O6Si and a molecular weight of 434.61 g/mol. Its IUPAC name is methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID10765290
Molecular FormulaC23H34O6Si
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Namemethyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OC)cc2c(c1O[Si](C)(C)C(C)(C)C)C(=O)OC2
InChIInChI=1S/C23H34O6Si/c1-15(10-12-19(24)27-6)9-11-17-18(26-5)13-16-14-28-22(25)20(16)21(17)29-30(7,8)23(2,3)4/h9,13H,10-12,14H2,1-8H3/b15-9+
InChIKeyDHNNXXPSPJPPCD-OQLLNIDSSA-N
XLogP5.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 10765290) is methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/Cc1c(OC)cc2c(c1O[Si](C)(C)C(C)(C)C)C(=O)OC2.
What is the InChIKey of methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is DHNNXXPSPJPPCD-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H34O6Si/c1-15(10-12-19(24)27-6)9-11-17-18(26-5)13-16-14-28-22(25)20(16)21(17)29-30(7,8)23(2,3)4/h9,13H,10-12,14H2,1-8H3/b15-9+.
What are the key properties of methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 434.61 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 10765290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).