(1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid

C26H44O4Si — CID 134946552

About (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid

(1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid (PubChem CID 134946552) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid
• PubChem CID: 134946552
• Molecular Formula: C26H44O4Si
• Molecular Weight: 448.72 g/mol
• Exact Mass: 448.30
• IUPAC Name: (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid
• SMILES: C=C(C)[C@H]1C[C@@H](C(C)=O)C/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)O
• InChI: InChI=1S/C26H44O4Si/c1-17(2)22-16-21(20(5)27)15-14-18(3)12-11-13-19(4)24(23(22)25(28)29)30-31(9,10)26(6,7)8/h13-14,21-24H,1,11-12,15-16H2,2-10H3,(H,28,29)/b18-14+,19-13+/t21-,22+,23-,24-/m0/s1
• InChIKey: FHVCXXCAJDVQAH-KGNJKLJKSA-N
• XLogP: 6.94
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.72
LogP ≤ 5	6.94
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 (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid?

The IUPAC name of (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid (CID 134946552) is (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid.

What is the SMILES notation for (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid?

The canonical SMILES for (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid is C=C(C)[C@H]1C[C@@H](C(C)=O)C/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)O.

What is the InChIKey of (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid?

The InChIKey is FHVCXXCAJDVQAH-KGNJKLJKSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-17(2)22-16-21(20(5)27)15-14-18(3)12-11-13-19(4)24(23(22)25(28)29)30-31(9,10)26(6,7)8/h13-14,21-24H,1,11-12,15-16H2,2-10H3,(H,28,29)/b18-14+,19-13+/t21-,22+,23-,24-/m0/s1.

What are the key properties of (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid?

(1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid has a molecular weight of 448.72 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid is sourced from PubChem (CID 134946552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).