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

C32H43NO5 — CID 72679364

IUPAC3-(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
SMILESCC(C)(C)c1ccc(C2OC3(CCOCC3)c3c4c(nc(C5CCOCC5)c32)C(O)C(C)(C)CC4O)cc1
InChIInChI=1S/C32H43NO5/c1-30(2,3)21-8-6-20(7-9-21)28-24-25(32(38-28)12-16-37-17-13-32)23-22(34)18-31(4,5)29(35)27(23)33-26(24)19-10-14-36-15-11-19/h6-9,19,22,28-29,34-35H,10-18H2,1-5H3
InChIKeyLZAUFMCCLMRMJD-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.90
Rot. Bonds2

About 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

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 (PubChem CID 72679364) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID72679364
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name3-(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
SMILESCC(C)(C)c1ccc(C2OC3(CCOCC3)c3c4c(nc(C5CCOCC5)c32)C(O)C(C)(C)CC4O)cc1
InChIInChI=1S/C32H43NO5/c1-30(2,3)21-8-6-20(7-9-21)28-24-25(32(38-28)12-16-37-17-13-32)23-22(34)18-31(4,5)29(35)27(23)33-26(24)19-10-14-36-15-11-19/h6-9,19,22,28-29,34-35H,10-18H2,1-5H3
InChIKeyLZAUFMCCLMRMJD-UHFFFAOYSA-N
XLogP5.90
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
CID 53468799
CID 53467539
CID 53467539
CID 53467748
CID 53467748
CID 53467749
CID 53467749
(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467960
(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467962
(3R,9S)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467965
CID 53468189
CID 53468189
2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile
CID 53468405
CID 53469197
CID 53469197
CID 53469394
CID 53469394
(3S,9R)-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
CID 118724180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(C2OC3(CCOCC3)c3c4c(nc(C5CCOCC5)c32)C(O)C(C)(C)CC4O)cc1.
What is the InChIKey of 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?
The InChIKey is LZAUFMCCLMRMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-30(2,3)21-8-6-20(7-9-21)28-24-25(32(38-28)12-16-37-17-13-32)23-22(34)18-31(4,5)29(35)27(23)33-26(24)19-10-14-36-15-11-19/h6-9,19,22,28-29,34-35H,10-18H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 521.70 g/mol, XLogP of 5.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72679364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).