[(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

C29H33F4NO5 — CID 163796841

IUPAC[(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
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/C29H33F4NO5/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/h6-7,12,14,19,25-26,36H,8-11,13H2,1-5H3/t19?,25-,26-/m1/s1
InChIKeyJXMGFYZOAIIAAN-VTFDQJKESA-N
MW551.58 g/mol
LogP6.56
Rot. Bonds3

About [(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

[(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 (PubChem CID 163796841) has the molecular formula C29H33F4NO5 and a molecular weight of 551.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163796841
Molecular FormulaC29H33F4NO5
Molecular Weight551.58 g/mol
Exact Mass551.23
IUPAC Name[(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
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/C29H33F4NO5/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/h6-7,12,14,19,25-26,36H,8-11,13H2,1-5H3/t19?,25-,26-/m1/s1
InChIKeyJXMGFYZOAIIAAN-VTFDQJKESA-N
XLogP6.56
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[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
[(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
[(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
(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
(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
CID 66762363
CID 66762363
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
(3R,6R,9S)-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]-6,9-diol
CID 53469574
(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
3-(4-tert-butylphenyl)-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6,9-diol
CID 72679364

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)-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?
The InChIKey is JXMGFYZOAIIAAN-VTFDQJKESA-N. The full InChI is InChI=1S/C29H33F4NO5/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/h6-7,12,14,19,25-26,36H,8-11,13H2,1-5H3/t19?,25-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 551.58 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163796841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).