tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium

C31H39F3NO5S+ — CID 163836651

IUPACtert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium
SMILESCOC(=O)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O[S+](C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C31H39F3NO5S/c1-28(2,3)41(7)40-21-17-29(4,5)16-20-22(21)24-23(25(35-20)27(36)37-6)26(39-30(24)12-14-38-15-13-30)18-8-10-19(11-9-18)31(32,33)34/h8-11,21,26H,12-17H2,1-7H3/q+1/t21-,26+,41?/m0/s1
InChIKeyOIICRHBZXVZVTR-JWEZALNYSA-N
MW594.72 g/mol
LogP7.00
Rot. Bonds4

About tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium

tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium (PubChem CID 163836651) has the molecular formula C31H39F3NO5S+ and a molecular weight of 594.72 g/mol. Its IUPAC name is tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium.

Molecular Properties

Compound Nametert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium
PubChem CID163836651
Molecular FormulaC31H39F3NO5S+
Molecular Weight594.72 g/mol
Exact Mass594.25
IUPAC Nametert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium
SMILESCOC(=O)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O[S+](C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C31H39F3NO5S/c1-28(2,3)41(7)40-21-17-29(4,5)16-20-22(21)24-23(25(35-20)27(36)37-6)26(39-30(24)12-14-38-15-13-30)18-8-10-19(11-9-18)31(32,33)34/h8-11,21,26H,12-17H2,1-7H3/q+1/t21-,26+,41?/m0/s1
InChIKeyOIICRHBZXVZVTR-JWEZALNYSA-N
XLogP7.00
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 162589458
(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol
CID 163466825
tert-butyl-[7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 77228051
tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 123141961
tert-butyl-[(3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 66763175
tert-butyl-[(3R)-7,7-dimethyl-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 162590709
(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol
CID 162590696
9-[tert-butyl(dimethyl)silyl]oxy-4-chloro-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[8,9-dihydro-6H-furo[3,4-c]quinoline-1,4'-oxane]-3-ol
CID 123257741
tert-butyl-[(8S)-9-cyclopentyl-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]spiro[1,5,7,8-tetrahydrofuro[3,4-b]quinoline-3,1'-cyclohexane]-8-yl]oxy-dimethylsilane
CID 58119722
tert-butyl-[3-[4-(1,1-difluoroethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
CID 77228096
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxane]-9-ol
CID 71513647
(3R,9S)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53469392

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium?
The IUPAC name of tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium (CID 163836651) is tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium.
What is the SMILES notation for tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium?
The canonical SMILES for tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium is COC(=O)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O[S+](C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium?
The InChIKey is OIICRHBZXVZVTR-JWEZALNYSA-N. The full InChI is InChI=1S/C31H39F3NO5S/c1-28(2,3)41(7)40-21-17-29(4,5)16-20-22(21)24-23(25(35-20)27(36)37-6)26(39-30(24)12-14-38-15-13-30)18-8-10-19(11-9-18)31(32,33)34/h8-11,21,26H,12-17H2,1-7H3/q+1/t21-,26+,41?/m0/s1.
What are the key properties of tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium?
tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium has a molecular weight of 594.72 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium is sourced from PubChem (CID 163836651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).