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

C28H41FO2Si — CID 11102526

IUPAC[8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1CO)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C28H41FO2Si/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/h10-14,18,24,30H,15-17H2,1-9H3
InChIKeyGJTFYINDBIVUMZ-UHFFFAOYSA-N
MW456.72 g/mol
LogP8.14
Rot. Bonds5

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

[8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol (PubChem CID 11102526) has the molecular formula C28H41FO2Si and a molecular weight of 456.72 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-naphthalen-2-yl]methanol.

Molecular Properties

Compound Name[8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol
PubChem CID11102526
Molecular FormulaC28H41FO2Si
Molecular Weight456.72 g/mol
Exact Mass456.29
IUPAC Name[8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1CO)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C28H41FO2Si/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/h10-14,18,24,30H,15-17H2,1-9H3
InChIKeyGJTFYINDBIVUMZ-UHFFFAOYSA-N
XLogP8.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol?
The IUPAC name of [8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol (CID 11102526) is [8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol.
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-naphthalen-2-yl]methanol?
The canonical SMILES for [8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol is CC(C)c1cc2c(c(-c3ccc(F)cc3)c1CO)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-naphthalen-2-yl]methanol?
The InChIKey is GJTFYINDBIVUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FO2Si/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/h10-14,18,24,30H,15-17H2,1-9H3.
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-naphthalen-2-yl]methanol?
[8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol has a molecular weight of 456.72 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 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-naphthalen-2-yl]methanol is sourced from PubChem (CID 11102526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).