(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

C30H41NO2 — CID 53467965

IUPAC(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
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C30H41NO2/c1-18(2)26-24-25(23-21(31-26)16-29(6,7)17-22(23)32)30(14-8-9-15-30)33-27(24)19-10-12-20(13-11-19)28(3,4)5/h10-13,18,22,27,32H,8-9,14-17H2,1-7H3/t22-,27+/m0/s1
InChIKeyMGZRSEQBULXLST-WXVAWEFUSA-N
MW447.66 g/mol
LogP7.40
Rot. Bonds2

About (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

(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 (PubChem CID 53467965) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53467965
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name(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
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C30H41NO2/c1-18(2)26-24-25(23-21(31-26)16-29(6,7)17-22(23)32)30(14-8-9-15-30)33-27(24)19-10-12-20(13-11-19)28(3,4)5/h10-13,18,22,27,32H,8-9,14-17H2,1-7H3/t22-,27+/m0/s1
InChIKeyMGZRSEQBULXLST-WXVAWEFUSA-N
XLogP7.40
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 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-propan-2-ylspiro[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-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 53467965) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (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?
The InChIKey is MGZRSEQBULXLST-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H41NO2/c1-18(2)26-24-25(23-21(31-26)16-29(6,7)17-22(23)32)30(14-8-9-15-30)33-27(24)19-10-12-20(13-11-19)28(3,4)5/h10-13,18,22,27,32H,8-9,14-17H2,1-7H3/t22-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.66 g/mol, XLogP of 7.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53467965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).