(1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

C33H58O6Si2 — CID 10974085

About (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

(1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (PubChem CID 10974085) has the molecular formula C33H58O6Si2 and a molecular weight of 606.99 g/mol. Its IUPAC name is (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

Molecular Properties

• Compound Name: (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
• PubChem CID: 10974085
• Molecular Formula: C33H58O6Si2
• Molecular Weight: 606.99 g/mol
• Exact Mass: 606.38
• IUPAC Name: (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
• SMILES: C=CCC[C@@H]1OC(=O)[C@@]2(O)C(=O)[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C
• InChI: InChI=1S/C33H58O6Si2/c1-14-18-19-26-32(11)21-25(39-41(15-2,16-3)17-4)27-22(5)24(38-40(12,13)30(6,7)8)20-23(31(27,9)10)28(34)33(32,36)29(35)37-26/h14,23-26,36H,1,15-21H2,2-13H3/t23-,24-,25+,26-,32+,33-/m0/s1
• InChIKey: BBJDLBNIQQTTON-BNLMBFDDSA-N
• XLogP: 7.73
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.99
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

The IUPAC name of (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (CID 10974085) is (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

What is the SMILES notation for (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

The canonical SMILES for (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is C=CCC[C@@H]1OC(=O)[C@@]2(O)C(=O)[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C.

What is the InChIKey of (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

The InChIKey is BBJDLBNIQQTTON-BNLMBFDDSA-N. The full InChI is InChI=1S/C33H58O6Si2/c1-14-18-19-26-32(11)21-25(39-41(15-2,16-3)17-4)27-22(5)24(38-40(12,13)30(6,7)8)20-23(31(27,9)10)28(34)33(32,36)29(35)37-26/h14,23-26,36H,1,15-21H2,2-13H3/t23-,24-,25+,26-,32+,33-/m0/s1.

What are the key properties of (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

(1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione has a molecular weight of 606.99 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is sourced from PubChem (CID 10974085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).