[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol

C23H38INO2Si — CID 67355135

IUPAC[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol
SMILESCC(C)c1nc2c(c(I)c1CO)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCCC1)C2
InChIInChI=1S/C23H38INO2Si/c1-15(2)21-16(14-26)20(24)19-17(25-21)12-23(10-8-9-11-23)13-18(19)27-28(6,7)22(3,4)5/h15,18,26H,8-14H2,1-7H3/t18-/m0/s1
InChIKeyYNCYJVCRUBKFSA-SFHVURJKSA-N
MW515.55 g/mol
LogP6.87
Rot. Bonds4

About [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol

[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol (PubChem CID 67355135) has the molecular formula C23H38INO2Si and a molecular weight of 515.55 g/mol. Its IUPAC name is [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol.

Molecular Properties

Compound Name[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol
PubChem CID67355135
Molecular FormulaC23H38INO2Si
Molecular Weight515.55 g/mol
Exact Mass515.17
IUPAC Name[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol
SMILESCC(C)c1nc2c(c(I)c1CO)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCCC1)C2
InChIInChI=1S/C23H38INO2Si/c1-15(2)21-16(14-26)20(24)19-17(25-21)12-23(10-8-9-11-23)13-18(19)27-28(6,7)22(3,4)5/h15,18,26H,8-14H2,1-7H3/t18-/m0/s1
InChIKeyYNCYJVCRUBKFSA-SFHVURJKSA-N
XLogP6.87
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.87
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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Related Compounds

[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 66761506
tert-butyl-[(5S)-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-5-yl]oxy-dimethylsilane
CID 151236452
[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-methylphenyl)methanol
CID 66762968
[5-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]methanol
CID 20586691
[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(2-tert-butylpyrimidin-5-yl)methanol
CID 77227796
[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 72558979
(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-(4-propan-2-yloxyphenyl)methanol
CID 66762588
(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol
CID 66761924
[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(2-methylpropyl)phenyl]methanol
CID 77227864
[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol
CID 77227680
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-(4-tert-butylphenyl)methanol
CID 66762248
(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanol
CID 66762221

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol?
The IUPAC name of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol (CID 67355135) is [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol.
What is the SMILES notation for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol?
The canonical SMILES for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol is CC(C)c1nc2c(c(I)c1CO)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCCC1)C2.
What is the InChIKey of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol?
The InChIKey is YNCYJVCRUBKFSA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H38INO2Si/c1-15(2)21-16(14-26)20(24)19-17(25-21)12-23(10-8-9-11-23)13-18(19)27-28(6,7)22(3,4)5/h15,18,26H,8-14H2,1-7H3/t18-/m0/s1.
What are the key properties of [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol?
[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol has a molecular weight of 515.55 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol is sourced from PubChem (CID 67355135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).