(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

C32H43NO3 — CID 53469392

IUPAC(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
SMILESCC1(C)Cc2nc(C3CCOCC3)c3c(c2[C@@H](O)C1)C1(CCCC1)O[C@@H]3c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H43NO3/c1-30(2,3)22-10-8-21(9-11-22)29-26-27(32(36-29)14-6-7-15-32)25-23(18-31(4,5)19-24(25)34)33-28(26)20-12-16-35-17-13-20/h8-11,20,24,29,34H,6-7,12-19H2,1-5H3/t24-,29+/m0/s1
InChIKeyYNXWDSUPHOXEFN-PWUYWRBVSA-N
MW489.70 g/mol
LogP7.17
Rot. Bonds2

About (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

(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 (PubChem CID 53469392) has the molecular formula C32H43NO3 and a molecular weight of 489.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53469392
Molecular FormulaC32H43NO3
Molecular Weight489.70 g/mol
Exact Mass489.32
IUPAC Name(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
SMILESCC1(C)Cc2nc(C3CCOCC3)c3c(c2[C@@H](O)C1)C1(CCCC1)O[C@@H]3c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H43NO3/c1-30(2,3)22-10-8-21(9-11-22)29-26-27(32(36-29)14-6-7-15-32)25-23(18-31(4,5)19-24(25)34)33-28(26)20-12-16-35-17-13-20/h8-11,20,24,29,34H,6-7,12-19H2,1-5H3/t24-,29+/m0/s1
InChIKeyYNXWDSUPHOXEFN-PWUYWRBVSA-N
XLogP7.17
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)Cc2nc(C3CCOCC3)c3c(c2[C@@H](O)C1)C1(CCCC1)O[C@@H]3c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is YNXWDSUPHOXEFN-PWUYWRBVSA-N. The full InChI is InChI=1S/C32H43NO3/c1-30(2,3)22-10-8-21(9-11-22)29-26-27(32(36-29)14-6-7-15-32)25-23(18-31(4,5)19-24(25)34)33-28(26)20-12-16-35-17-13-20/h8-11,20,24,29,34H,6-7,12-19H2,1-5H3/t24-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.70 g/mol, XLogP of 7.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53469392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).