tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane

C27H38O5Si — CID 123844169

IUPACtert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane
SMILESCOc1ccc(C2=CCCCc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H38O5Si/c1-27(2,3)33(8,9)32-23-16-18(14-15-22(23)28-4)19-12-10-11-13-20-21(19)17-24(29-5)26(31-7)25(20)30-6/h12,14-17H,10-11,13H2,1-9H3
InChIKeyVLKMOKMROMCIBE-UHFFFAOYSA-N
MW470.68 g/mol
LogP6.87
Rot. Bonds7

About tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane

tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane (PubChem CID 123844169) has the molecular formula C27H38O5Si and a molecular weight of 470.68 g/mol. Its IUPAC name is tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane
PubChem CID123844169
Molecular FormulaC27H38O5Si
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Nametert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane
SMILESCOc1ccc(C2=CCCCc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H38O5Si/c1-27(2,3)33(8,9)32-23-16-18(14-15-22(23)28-4)19-12-10-11-13-20-21(19)17-24(29-5)26(31-7)25(20)30-6/h12,14-17H,10-11,13H2,1-9H3
InChIKeyVLKMOKMROMCIBE-UHFFFAOYSA-N
XLogP6.87
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane (CID 123844169) is tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane is COc1ccc(C2=CCCCc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane?
The InChIKey is VLKMOKMROMCIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5Si/c1-27(2,3)33(8,9)32-23-16-18(14-15-22(23)28-4)19-12-10-11-13-20-21(19)17-24(29-5)26(31-7)25(20)30-6/h12,14-17H,10-11,13H2,1-9H3.
What are the key properties of tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane?
tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane has a molecular weight of 470.68 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane is sourced from PubChem (CID 123844169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).