(3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate

C29H32F4NO5- — CID 163796840

IUPAC(3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate
SMILESCC(=O)O[C@@H]1c2nc(C(C)C)c3c(c2C([O-])CC1(C)C)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C29H32F4NO5/c1-14(2)23-21-22(20-19(36)13-27(4,5)26(24(20)34-23)38-15(3)35)28(8-10-37-11-9-28)39-25(21)17-7-6-16(12-18(17)30)29(31,32)33/h6-7,12,14,19,25-26H,8-11,13H2,1-5H3/q-1/t19?,25-,26-/m1/s1
InChIKeyNBNRQLXJCJZOOL-VTFDQJKESA-N
MW550.57 g/mol
LogP5.92
Rot. Bonds3

About (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate

(3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate (PubChem CID 163796840) has the molecular formula C29H32F4NO5- and a molecular weight of 550.57 g/mol. Its IUPAC name is (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate.

Molecular Properties

Compound Name(3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate
PubChem CID163796840
Molecular FormulaC29H32F4NO5-
Molecular Weight550.57 g/mol
Exact Mass550.22
IUPAC Name(3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate
SMILESCC(=O)O[C@@H]1c2nc(C(C)C)c3c(c2C([O-])CC1(C)C)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C29H32F4NO5/c1-14(2)23-21-22(20-19(36)13-27(4,5)26(24(20)34-23)38-15(3)35)28(8-10-37-11-9-28)39-25(21)17-7-6-16(12-18(17)30)29(31,32)33/h6-7,12,14,19,25-26H,8-11,13H2,1-5H3/q-1/t19?,25-,26-/m1/s1
InChIKeyNBNRQLXJCJZOOL-VTFDQJKESA-N
XLogP5.92
TPSA80.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate with MolForge

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Related Compounds

[(3S,6S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 163796841
[(3S,6R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 162560796
[9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 162589450
[(3R,6R)-9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate
CID 162560793
[(6R)-9-hydroxy-7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl] acetate
CID 162560740
(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53466663
CID 66762363
CID 66762363
2-[(3R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-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]-6-yl]acetic acid
CID 87138992
[9-[tert-butyl(dimethyl)silyl]oxy-3-[6-(difluoromethyl)-3-pyridinyl]-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 123624278
(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
(3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol
CID 71134657
2-[(3R,6R,9S)-3-(4-tert-butylphenyl)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6-yl]acetic acid
CID 66762992

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate?
The IUPAC name of (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate (CID 163796840) is (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate.
What is the SMILES notation for (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate?
The canonical SMILES for (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate is CC(=O)O[C@@H]1c2nc(C(C)C)c3c(c2C([O-])CC1(C)C)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate?
The InChIKey is NBNRQLXJCJZOOL-VTFDQJKESA-N. The full InChI is InChI=1S/C29H32F4NO5/c1-14(2)23-21-22(20-19(36)13-27(4,5)26(24(20)34-23)38-15(3)35)28(8-10-37-11-9-28)39-25(21)17-7-6-16(12-18(17)30)29(31,32)33/h6-7,12,14,19,25-26H,8-11,13H2,1-5H3/q-1/t19?,25-,26-/m1/s1.
What are the key properties of (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate?
(3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate has a molecular weight of 550.57 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate is sourced from PubChem (CID 163796840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).