(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol

C35H48F3NO3Si — CID 66762470

IUPAC(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)Cc2nc(C3CCOCC3)c([C@@H](O)c3ccc(C(F)(F)F)cc3)c(C3C=CCC3)c2C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C35H48F3NO3Si/c1-33(2,3)43(6,7)42-27-21-34(4,5)20-26-29(27)28(22-10-8-9-11-22)30(31(39-26)23-16-18-41-19-17-23)32(40)24-12-14-25(15-13-24)35(36,37)38/h8,10,12-15,22-23,27,32,40H,9,11,16-21H2,1-7H3/t22?,27?,32-/m0/s1
InChIKeyNDNUCYAFESMABL-CVWYLWGYSA-N
MW615.85 g/mol
LogP9.55
Rot. Bonds6

About (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol

(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 66762470) has the molecular formula C35H48F3NO3Si and a molecular weight of 615.85 g/mol. Its IUPAC name is (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID66762470
Molecular FormulaC35H48F3NO3Si
Molecular Weight615.85 g/mol
Exact Mass615.34
IUPAC Name(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)Cc2nc(C3CCOCC3)c([C@@H](O)c3ccc(C(F)(F)F)cc3)c(C3C=CCC3)c2C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C35H48F3NO3Si/c1-33(2,3)43(6,7)42-27-21-34(4,5)20-26-29(27)28(22-10-8-9-11-22)30(31(39-26)23-16-18-41-19-17-23)32(40)24-12-14-25(15-13-24)35(36,37)38/h8,10,12-15,22-23,27,32,40H,9,11,16-21H2,1-7H3/t22?,27?,32-/m0/s1
InChIKeyNDNUCYAFESMABL-CVWYLWGYSA-N
XLogP9.55
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.85
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 66762470) is (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol is CC1(C)Cc2nc(C3CCOCC3)c([C@@H](O)c3ccc(C(F)(F)F)cc3)c(C3C=CCC3)c2C(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is NDNUCYAFESMABL-CVWYLWGYSA-N. The full InChI is InChI=1S/C35H48F3NO3Si/c1-33(2,3)43(6,7)42-27-21-34(4,5)20-26-29(27)28(22-10-8-9-11-22)30(31(39-26)23-16-18-41-19-17-23)32(40)24-12-14-25(15-13-24)35(36,37)38/h8,10,12-15,22-23,27,32,40H,9,11,16-21H2,1-7H3/t22?,27?,32-/m0/s1.
What are the key properties of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 615.85 g/mol, XLogP of 9.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 66762470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).