3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione

C19H26O5Si — CID 100999314

IUPAC3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione
SMILESCOc1ccc(OC)c2c1C=C(CO[Si](C)(C)C(C)(C)C)C(=O)C2=O
InChIInChI=1S/C19H26O5Si/c1-19(2,3)25(6,7)24-11-12-10-13-14(22-4)8-9-15(23-5)16(13)18(21)17(12)20/h8-10H,11H2,1-7H3
InChIKeyGSEQTPHQTRMQRO-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.87
Rot. Bonds5

About 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione

3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione (PubChem CID 100999314) has the molecular formula C19H26O5Si and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione
PubChem CID100999314
Molecular FormulaC19H26O5Si
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione
SMILESCOc1ccc(OC)c2c1C=C(CO[Si](C)(C)C(C)(C)C)C(=O)C2=O
InChIInChI=1S/C19H26O5Si/c1-19(2,3)25(6,7)24-11-12-10-13-14(22-4)8-9-15(23-5)16(13)18(21)17(12)20/h8-10H,11H2,1-7H3
InChIKeyGSEQTPHQTRMQRO-UHFFFAOYSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione?
The IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione (CID 100999314) is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione?
The canonical SMILES for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione is COc1ccc(OC)c2c1C=C(CO[Si](C)(C)C(C)(C)C)C(=O)C2=O.
What is the InChIKey of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione?
The InChIKey is GSEQTPHQTRMQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5Si/c1-19(2,3)25(6,7)24-11-12-10-13-14(22-4)8-9-15(23-5)16(13)18(21)17(12)20/h8-10H,11H2,1-7H3.
What are the key properties of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione?
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione has a molecular weight of 362.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8-dimethoxynaphthalene-1,2-dione is sourced from PubChem (CID 100999314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).