6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid

C30H35NO4S — CID 91252588

About 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid

6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 91252588) has the molecular formula C30H35NO4S and a molecular weight of 505.68 g/mol. Its IUPAC name is 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 91252588
• Molecular Formula: C30H35NO4S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.23
• IUPAC Name: 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
• SMILES: COC(c1cc(COc2ccc3c(c2)C2(CCC3)CCC2C(=O)O)ccc1-c1cncs1)C(C)(C)C
• InChI: InChI=1S/C30H35NO4S/c1-29(2,3)27(34-4)23-14-19(7-10-22(23)26-16-31-18-36-26)17-35-21-9-8-20-6-5-12-30(25(20)15-21)13-11-24(30)28(32)33/h7-10,14-16,18,24,27H,5-6,11-13,17H2,1-4H3,(H,32,33)
• InChIKey: ZEYRUCOGXMRKNW-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The IUPAC name of 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid (CID 91252588) is 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid.

What is the SMILES notation for 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The canonical SMILES for 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid is COC(c1cc(COc2ccc3c(c2)C2(CCC3)CCC2C(=O)O)ccc1-c1cncs1)C(C)(C)C.

What is the InChIKey of 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The InChIKey is ZEYRUCOGXMRKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4S/c1-29(2,3)27(34-4)23-14-19(7-10-22(23)26-16-31-18-36-26)17-35-21-9-8-20-6-5-12-30(25(20)15-21)13-11-24(30)28(32)33/h7-10,14-16,18,24,27H,5-6,11-13,17H2,1-4H3,(H,32,33).

What are the key properties of 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 505.68 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(1-methoxy-2,2-dimethylpropyl)-4-(1,3-thiazol-5-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 91252588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).