(3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol

C26H48O3Si — CID 66575479

About (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol

(3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol (PubChem CID 66575479) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol.

Molecular Properties

• Compound Name: (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol
• PubChem CID: 66575479
• Molecular Formula: C26H48O3Si
• Molecular Weight: 436.75 g/mol
• Exact Mass: 436.34
• IUPAC Name: (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol
• SMILES: CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](C)C(O)C[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CC1
• InChI: InChI=1S/C26H48O3Si/c1-17-11-12-20(23(15-17)28-30(9,10)24(4,5)6)18(2)22(27)16-21-19(3)25(7)13-14-26(21,8)29-25/h15,18-23,27H,11-14,16H2,1-10H3/t18-,19-,20-,21-,22?,23-,25+,26-/m1/s1
• InChIKey: ZCXFETSKOORGRK-AYGZXURZSA-N
• XLogP: 6.71
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.75
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol?

The IUPAC name of (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol (CID 66575479) is (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol.

What is the SMILES notation for (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol?

The canonical SMILES for (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol is CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](C)C(O)C[C@@H]2[C@@H](C)[C@]3(C)CC[C@@]2(C)O3)CC1.

What is the InChIKey of (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol?

The InChIKey is ZCXFETSKOORGRK-AYGZXURZSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-17-11-12-20(23(15-17)28-30(9,10)24(4,5)6)18(2)22(27)16-21-19(3)25(7)13-14-26(21,8)29-25/h15,18-23,27H,11-14,16H2,1-10H3/t18-,19-,20-,21-,22?,23-,25+,26-/m1/s1.

What are the key properties of (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol?

(3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol has a molecular weight of 436.75 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-1-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-ol is sourced from PubChem (CID 66575479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).