tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate

C25H39NO5Si — CID 10790200

About tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate

tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate (PubChem CID 10790200) has the molecular formula C25H39NO5Si and a molecular weight of 461.68 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate
• PubChem CID: 10790200
• Molecular Formula: C25H39NO5Si
• Molecular Weight: 461.68 g/mol
• Exact Mass: 461.26
• IUPAC Name: tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate
• SMILES: CC(C)(C)OC(=O)N/C=C(\O)O[C@@H]1C(c2ccccc2)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H39NO5Si/c1-24(2,3)30-23(28)26-17-21(27)29-22-19(18-13-10-9-11-14-18)15-12-16-20(22)31-32(7,8)25(4,5)6/h9-11,13-15,17,20,22,27H,12,16H2,1-8H3,(H,26,28)/b21-17+/t20-,22+/m0/s1
• InChIKey: PLXDSPKXYUTDPR-NKQZFDIBSA-N
• XLogP: 6.52
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate (CID 10790200) is tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate is CC(C)(C)OC(=O)N/C=C(\O)O[C@@H]1C(c2ccccc2)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate?

The InChIKey is PLXDSPKXYUTDPR-NKQZFDIBSA-N. The full InChI is InChI=1S/C25H39NO5Si/c1-24(2,3)30-23(28)26-17-21(27)29-22-19(18-13-10-9-11-14-18)15-12-16-20(22)31-32(7,8)25(4,5)6/h9-11,13-15,17,20,22,27H,12,16H2,1-8H3,(H,26,28)/b21-17+/t20-,22+/m0/s1.

What are the key properties of tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate?

tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate has a molecular weight of 461.68 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate is sourced from PubChem (CID 10790200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).