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

C32H43NO4 — CID 66762992

IUPAC2-[(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
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)[C@H]2CC(=O)O
InChIInChI=1S/C32H43NO4/c1-18(2)27-25-26(24-22(34)17-31(6,7)21(16-23(35)36)28(24)33-27)32(14-8-9-15-32)37-29(25)19-10-12-20(13-11-19)30(3,4)5/h10-13,18,21-22,29,34H,8-9,14-17H2,1-7H3,(H,35,36)/t21-,22-,29+/m0/s1
InChIKeyCYYSXOMXGLLIFC-IHMCZWCLSA-N
MW505.70 g/mol
LogP7.41
Rot. Bonds4

About 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

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 (PubChem CID 66762992) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID66762992
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Name2-[(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
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)[C@H]2CC(=O)O
InChIInChI=1S/C32H43NO4/c1-18(2)27-25-26(24-22(34)17-31(6,7)21(16-23(35)36)28(24)33-27)32(14-8-9-15-32)37-29(25)19-10-12-20(13-11-19)30(3,4)5/h10-13,18,21-22,29,34H,8-9,14-17H2,1-7H3,(H,35,36)/t21-,22-,29+/m0/s1
InChIKeyCYYSXOMXGLLIFC-IHMCZWCLSA-N
XLogP7.41
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)[C@H]2CC(=O)O.
What is the InChIKey of 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?
The InChIKey is CYYSXOMXGLLIFC-IHMCZWCLSA-N. The full InChI is InChI=1S/C32H43NO4/c1-18(2)27-25-26(24-22(34)17-31(6,7)21(16-23(35)36)28(24)33-27)32(14-8-9-15-32)37-29(25)19-10-12-20(13-11-19)30(3,4)5/h10-13,18,21-22,29,34H,8-9,14-17H2,1-7H3,(H,35,36)/t21-,22-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 505.70 g/mol, XLogP of 7.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66762992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).