3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol

C27H38Cl2O4Si — CID 175383343

About 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol

3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol (PubChem CID 175383343) has the molecular formula C27H38Cl2O4Si and a molecular weight of 525.59 g/mol. Its IUPAC name is 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol
• PubChem CID: 175383343
• Molecular Formula: C27H38Cl2O4Si
• Molecular Weight: 525.59 g/mol
• Exact Mass: 524.19
• IUPAC Name: 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol
• SMILES: CC(C)(C)[Si](C)(C)OCC1(COc2c(Cl)cc(CC(O)CO)cc2Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H38Cl2O4Si/c1-26(2,3)34(4,5)33-18-27(10-11-27)17-32-25-21(12-19-6-8-22(28)9-7-19)13-20(15-24(25)29)14-23(31)16-30/h6-9,13,15,23,30-31H,10-12,14,16-18H2,1-5H3
• InChIKey: SFWRFOYQKOJOHJ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol?

The IUPAC name of 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol (CID 175383343) is 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol?

The canonical SMILES for 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol is CC(C)(C)[Si](C)(C)OCC1(COc2c(Cl)cc(CC(O)CO)cc2Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol?

The InChIKey is SFWRFOYQKOJOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38Cl2O4Si/c1-26(2,3)34(4,5)33-18-27(10-11-27)17-32-25-21(12-19-6-8-22(28)9-7-19)13-20(15-24(25)29)14-23(31)16-30/h6-9,13,15,23,30-31H,10-12,14,16-18H2,1-5H3.

What are the key properties of 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol?

3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol has a molecular weight of 525.59 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-3-chloro-5-[(4-chlorophenyl)methyl]phenyl]propane-1,2-diol is sourced from PubChem (CID 175383343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).