(1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol

C35H49NO5Si — CID 44543169

About (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol

(1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol (PubChem CID 44543169) has the molecular formula C35H49NO5Si and a molecular weight of 591.87 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
• PubChem CID: 44543169
• Molecular Formula: C35H49NO5Si
• Molecular Weight: 591.87 g/mol
• Exact Mass: 591.34
• IUPAC Name: (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
• SMILES: CN[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C35H49NO5Si/c1-35(2,3)42(5,6)41-25-29-30(36-4)32(38-22-26-16-10-7-11-17-26)34(40-24-28-20-14-9-15-21-28)33(31(29)37)39-23-27-18-12-8-13-19-27/h7-21,29-34,36-37H,22-25H2,1-6H3/t29-,30+,31-,32-,33-,34-/m1/s1
• InChIKey: GGPCGTHIDSYNFE-VQEIZDKSSA-N
• XLogP: 6.34
• TPSA: 69.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?

The IUPAC name of (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol (CID 44543169) is (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol.

What is the SMILES notation for (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?

The canonical SMILES for (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol is CN[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?

The InChIKey is GGPCGTHIDSYNFE-VQEIZDKSSA-N. The full InChI is InChI=1S/C35H49NO5Si/c1-35(2,3)42(5,6)41-25-29-30(36-4)32(38-22-26-16-10-7-11-17-26)34(40-24-28-20-14-9-15-21-28)33(31(29)37)39-23-27-18-12-8-13-19-27/h7-21,29-34,36-37H,22-25H2,1-6H3/t29-,30+,31-,32-,33-,34-/m1/s1.

What are the key properties of (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol?

(1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 591.87 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 44543169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).