Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane

C₃₄H₄₄O₅Si — CID 102366789

About Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane

Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane (PubChem CID 102366789) has the molecular formula C₃₄H₄₄O₅Si and a molecular weight of 560.81 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane.

Molecular Properties

• Compound Name: Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane
• PubChem CID: 102366789
• Molecular Formula: C₃₄H₄₄O₅Si
• Molecular Weight: 560.81 g/mol
• Exact Mass: 560.30
• IUPAC Name: tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane
• SMILES: CC(C)(C)[Si](C)(C)O[C@]12C[C@@]1(COCc1ccccc1)[C@@H](COCc1ccccc1)O[C@H]2OCc1ccccc1
• InChI: InChI=1S/C34H44O5Si/c1-32(2,3)40(4,5)39-34-25-33(34,26-36-22-28-17-11-7-12-18-28)30(24-35-21-27-15-9-6-10-16-27)38-31(34)37-23-29-19-13-8-14-20-29/h6-20,30-31H,21-26H2,1-5H3/t30-,31-,33-,34+/m1/s1
• InChIKey: JPDOTLCXHNORMA-CUTZNAIYSA-N
• XLogP: 7.51
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.81
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane?

The IUPAC name of Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane (CID 102366789) is tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane.

What is the SMILES notation for Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane?

The canonical SMILES for Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane is CC(C)(C)[Si](C)(C)O[C@]12C[C@@]1(COCc1ccccc1)[C@@H](COCc1ccccc1)O[C@H]2OCc1ccccc1.

What is the InChIKey of Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane?

The InChIKey is JPDOTLCXHNORMA-CUTZNAIYSA-N. The full InChI is InChI=1S/C34H44O5Si/c1-32(2,3)40(4,5)39-34-25-33(34,26-36-22-28-17-11-7-12-18-28)30(24-35-21-27-15-9-6-10-16-27)38-31(34)37-23-29-19-13-8-14-20-29/h6-20,30-31H,21-26H2,1-5H3/t30-,31-,33-,34+/m1/s1.

What are the key properties of Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane?

Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane has a molecular weight of 560.81 g/mol, XLogP of 7.51, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane is sourced from PubChem (CID 102366789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102366789 — identifiers, structure, computed properties (public domain)

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