7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione

C28H42O6Si — CID 11989880

IUPAC7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione
SMILESCCCCCC(O)c1c(C/C=C/CO[Si](C)(C)C(C)(C)C)cc2c(c1OC)C(=O)C=C(OC)C2=O
InChIInChI=1S/C28H42O6Si/c1-9-10-11-15-21(29)24-19(14-12-13-16-34-35(7,8)28(2,3)4)17-20-25(27(24)33-6)22(30)18-23(32-5)26(20)31/h12-13,17-18,21,29H,9-11,14-16H2,1-8H3/b13-12+
InChIKeyPLTAGBTYMIHNHV-OUKQBFOZSA-N
MW502.72 g/mol
LogP6.34
Rot. Bonds12

About 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione

7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione (PubChem CID 11989880) has the molecular formula C28H42O6Si and a molecular weight of 502.72 g/mol. Its IUPAC name is 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione
PubChem CID11989880
Molecular FormulaC28H42O6Si
Molecular Weight502.72 g/mol
Exact Mass502.28
IUPAC Name7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione
SMILESCCCCCC(O)c1c(C/C=C/CO[Si](C)(C)C(C)(C)C)cc2c(c1OC)C(=O)C=C(OC)C2=O
InChIInChI=1S/C28H42O6Si/c1-9-10-11-15-21(29)24-19(14-12-13-16-34-35(7,8)28(2,3)4)17-20-25(27(24)33-6)22(30)18-23(32-5)26(20)31/h12-13,17-18,21,29H,9-11,14-16H2,1-8H3/b13-12+
InChIKeyPLTAGBTYMIHNHV-OUKQBFOZSA-N
XLogP6.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione (CID 11989880) is 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione is CCCCCC(O)c1c(C/C=C/CO[Si](C)(C)C(C)(C)C)cc2c(c1OC)C(=O)C=C(OC)C2=O.
What is the InChIKey of 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione?
The InChIKey is PLTAGBTYMIHNHV-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H42O6Si/c1-9-10-11-15-21(29)24-19(14-12-13-16-34-35(7,8)28(2,3)4)17-20-25(27(24)33-6)22(30)18-23(32-5)26(20)31/h12-13,17-18,21,29H,9-11,14-16H2,1-8H3/b13-12+.
What are the key properties of 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione?
7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione has a molecular weight of 502.72 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 11989880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).