(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride

C27H33ClF3NO3 — CID 71258499

IUPAC(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC(C)(C)C2.Cl
InChIInChI=1S/C27H32F3NO3.ClH/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30;/h5-8,15,19,24,32H,9-14H2,1-4H3;1H/t19-,24+;/m0./s1
InChIKeyFFHPTAQRXDVLDC-BROMNNCMSA-N
MW512.01 g/mol
LogP6.78
Rot. Bonds2

About (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride

(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride (PubChem CID 71258499) has the molecular formula C27H33ClF3NO3 and a molecular weight of 512.01 g/mol. Its IUPAC name is (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride.

Molecular Properties

Compound Name(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride
PubChem CID71258499
Molecular FormulaC27H33ClF3NO3
Molecular Weight512.01 g/mol
Exact Mass511.21
IUPAC Name(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC(C)(C)C2.Cl
InChIInChI=1S/C27H32F3NO3.ClH/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30;/h5-8,15,19,24,32H,9-14H2,1-4H3;1H/t19-,24+;/m0./s1
InChIKeyFFHPTAQRXDVLDC-BROMNNCMSA-N
XLogP6.78
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride?
The IUPAC name of (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride (CID 71258499) is (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride.
What is the SMILES notation for (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride?
The canonical SMILES for (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC(C)(C)C2.Cl.
What is the InChIKey of (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride?
The InChIKey is FFHPTAQRXDVLDC-BROMNNCMSA-N. The full InChI is InChI=1S/C27H32F3NO3.ClH/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30;/h5-8,15,19,24,32H,9-14H2,1-4H3;1H/t19-,24+;/m0./s1.
What are the key properties of (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride?
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride has a molecular weight of 512.01 g/mol, XLogP of 6.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride is sourced from PubChem (CID 71258499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).