(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol

C30H41F3INO2Si — CID 66761282

IUPAC(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)Cc2nc(C3CCCC3)c([C@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H41F3INO2Si/c1-28(2,3)38(6,7)37-22-17-29(4,5)16-21-23(22)25(34)24(26(35-21)18-10-8-9-11-18)27(36)19-12-14-20(15-13-19)30(31,32)33/h12-15,18,22,27,36H,8-11,16-17H2,1-7H3/t22-,27+/m0/s1
InChIKeyYAIAPQCSQSVPKR-WXVAWEFUSA-N
MW659.65 g/mol
LogP9.48
Rot. Bonds5

About (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol

(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 66761282) has the molecular formula C30H41F3INO2Si and a molecular weight of 659.65 g/mol. Its IUPAC name is (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID66761282
Molecular FormulaC30H41F3INO2Si
Molecular Weight659.65 g/mol
Exact Mass659.19
IUPAC Name(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)Cc2nc(C3CCCC3)c([C@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H41F3INO2Si/c1-28(2,3)38(6,7)37-22-17-29(4,5)16-21-23(22)25(34)24(26(35-21)18-10-8-9-11-18)27(36)19-12-14-20(15-13-19)30(31,32)33/h12-15,18,22,27,36H,8-11,16-17H2,1-7H3/t22-,27+/m0/s1
InChIKeyYAIAPQCSQSVPKR-WXVAWEFUSA-N
XLogP9.48
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 66761282) is (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol is CC1(C)Cc2nc(C3CCCC3)c([C@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is YAIAPQCSQSVPKR-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H41F3INO2Si/c1-28(2,3)38(6,7)37-22-17-29(4,5)16-21-23(22)25(34)24(26(35-21)18-10-8-9-11-18)27(36)19-12-14-20(15-13-19)30(31,32)33/h12-15,18,22,27,36H,8-11,16-17H2,1-7H3/t22-,27+/m0/s1.
What are the key properties of (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
(R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 659.65 g/mol, XLogP of 9.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-iodo-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 66761282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).