(1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol

C23H44O4Si2 — CID 11212854

About (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol

(1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol (PubChem CID 11212854) has the molecular formula C23H44O4Si2 and a molecular weight of 440.77 g/mol. Its IUPAC name is (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol
• PubChem CID: 11212854
• Molecular Formula: C23H44O4Si2
• Molecular Weight: 440.77 g/mol
• Exact Mass: 440.28
• IUPAC Name: (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol
• SMILES: CC(C)=C[C@@H](O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H44O4Si2/c1-15(2)13-17(24)16-14-18(26-28(9,10)22(3,4)5)20-21(25-20)19(16)27-29(11,12)23(6,7)8/h13-14,17-21,24H,1-12H3/t17-,18-,19-,20+,21-/m1/s1
• InChIKey: ZQMBRPNTVIIPJF-SSSFQFABSA-N
• XLogP: 5.80
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol?

The IUPAC name of (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol (CID 11212854) is (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol.

What is the SMILES notation for (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol?

The canonical SMILES for (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol is CC(C)=C[C@@H](O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol?

The InChIKey is ZQMBRPNTVIIPJF-SSSFQFABSA-N. The full InChI is InChI=1S/C23H44O4Si2/c1-15(2)13-17(24)16-14-18(26-28(9,10)22(3,4)5)20-21(25-20)19(16)27-29(11,12)23(6,7)8/h13-14,17-21,24H,1-12H3/t17-,18-,19-,20+,21-/m1/s1.

What are the key properties of (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol?

(1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol has a molecular weight of 440.77 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-methylbut-2-en-1-ol is sourced from PubChem (CID 11212854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).