(3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol

C30H41NO3 — CID 71134657

IUPAC(3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)C(O)CC(C)(C)C2O
InChIInChI=1S/C30H41NO3/c1-17(2)24-22-23(21-20(32)16-29(6,7)27(33)25(21)31-24)30(14-8-9-15-30)34-26(22)18-10-12-19(13-11-18)28(3,4)5/h10-13,17,20,26-27,32-33H,8-9,14-16H2,1-7H3/t20?,26-,27?/m1/s1
InChIKeyQMTQVCGIWAKKPZ-KLYDTVHSSA-N
MW463.66 g/mol
LogP6.89
Rot. Bonds2

About (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol

(3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol (PubChem CID 71134657) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol.

Molecular Properties

Compound Name(3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol
PubChem CID71134657
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name(3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)C(O)CC(C)(C)C2O
InChIInChI=1S/C30H41NO3/c1-17(2)24-22-23(21-20(32)16-29(6,7)27(33)25(21)31-24)30(14-8-9-15-30)34-26(22)18-10-12-19(13-11-18)28(3,4)5/h10-13,17,20,26-27,32-33H,8-9,14-16H2,1-7H3/t20?,26-,27?/m1/s1
InChIKeyQMTQVCGIWAKKPZ-KLYDTVHSSA-N
XLogP6.89
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol?
The IUPAC name of (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol (CID 71134657) is (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol.
What is the SMILES notation for (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol?
The canonical SMILES for (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)C(O)CC(C)(C)C2O.
What is the InChIKey of (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol?
The InChIKey is QMTQVCGIWAKKPZ-KLYDTVHSSA-N. The full InChI is InChI=1S/C30H41NO3/c1-17(2)24-22-23(21-20(32)16-29(6,7)27(33)25(21)31-24)30(14-8-9-15-30)34-26(22)18-10-12-19(13-11-18)28(3,4)5/h10-13,17,20,26-27,32-33H,8-9,14-16H2,1-7H3/t20?,26-,27?/m1/s1.
What are the key properties of (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol?
(3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol has a molecular weight of 463.66 g/mol, XLogP of 6.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol is sourced from PubChem (CID 71134657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).