8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde

C28H39FO2Si — CID 11812476

IUPAC8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1C=O)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C28H39FO2Si/c1-18(2)22-14-20-15-28(6,7)16-24(31-32(8,9)27(3,4)5)26(20)25(23(22)17-30)19-10-12-21(29)13-11-19/h10-14,17-18,24H,15-16H2,1-9H3
InChIKeyOMCQMHICVKPEIH-UHFFFAOYSA-N
MW454.70 g/mol
LogP8.46
Rot. Bonds5

About 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde

8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde (PubChem CID 11812476) has the molecular formula C28H39FO2Si and a molecular weight of 454.70 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde
PubChem CID11812476
Molecular FormulaC28H39FO2Si
Molecular Weight454.70 g/mol
Exact Mass454.27
IUPAC Name8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1C=O)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C28H39FO2Si/c1-18(2)22-14-20-15-28(6,7)16-24(31-32(8,9)27(3,4)5)26(20)25(23(22)17-30)19-10-12-21(29)13-11-19/h10-14,17-18,24H,15-16H2,1-9H3
InChIKeyOMCQMHICVKPEIH-UHFFFAOYSA-N
XLogP8.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde (CID 11812476) is 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde.
What is the SMILES notation for 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde is CC(C)c1cc2c(c(-c3ccc(F)cc3)c1C=O)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde?
The InChIKey is OMCQMHICVKPEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FO2Si/c1-18(2)22-14-20-15-28(6,7)16-24(31-32(8,9)27(3,4)5)26(20)25(23(22)17-30)19-10-12-21(29)13-11-19/h10-14,17-18,24H,15-16H2,1-9H3.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde?
8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde has a molecular weight of 454.70 g/mol, XLogP of 8.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 11812476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).