3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal

C29H32O2Si — CID 173311465

IUPAC3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal
SMILESCC1(C=CC=O)CCc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
InChIInChI=1S/C29H32O2Si/c1-28(2,3)32(25-12-7-5-8-13-25,26-14-9-6-10-15-26)31-24-17-16-23-18-20-29(4,19-11-21-30)27(23)22-24/h5-17,19,21-22H,18,20H2,1-4H3
InChIKeyGZISOGJOSSGIFD-UHFFFAOYSA-N
MW440.66 g/mol
LogP5.58
Rot. Bonds6

About 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal

3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal (PubChem CID 173311465) has the molecular formula C29H32O2Si and a molecular weight of 440.66 g/mol. Its IUPAC name is 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal
PubChem CID173311465
Molecular FormulaC29H32O2Si
Molecular Weight440.66 g/mol
Exact Mass440.22
IUPAC Name3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal
SMILESCC1(C=CC=O)CCc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
InChIInChI=1S/C29H32O2Si/c1-28(2,3)32(25-12-7-5-8-13-25,26-14-9-6-10-15-26)31-24-17-16-23-18-20-29(4,19-11-21-30)27(23)22-24/h5-17,19,21-22H,18,20H2,1-4H3
InChIKeyGZISOGJOSSGIFD-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal?
The IUPAC name of 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal (CID 173311465) is 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal.
What is the SMILES notation for 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal?
The canonical SMILES for 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal is CC1(C=CC=O)CCc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21.
What is the InChIKey of 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal?
The InChIKey is GZISOGJOSSGIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2Si/c1-28(2,3)32(25-12-7-5-8-13-25,26-14-9-6-10-15-26)31-24-17-16-23-18-20-29(4,19-11-21-30)27(23)22-24/h5-17,19,21-22H,18,20H2,1-4H3.
What are the key properties of 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal?
3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal has a molecular weight of 440.66 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal is sourced from PubChem (CID 173311465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).