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

C39H70O6Si2 — CID 134916490

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

(3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (PubChem CID 134916490) has the molecular formula C39H70O6Si2 and a molecular weight of 691.15 g/mol. Its IUPAC name is (3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

Molecular Properties

• Compound Name: (3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
• PubChem CID: 134916490
• Molecular Formula: C39H70O6Si2
• Molecular Weight: 691.15 g/mol
• Exact Mass: 690.47
• IUPAC Name: (3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-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)C3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CCCC)(CCCC)CCCC)C[C@]12C)C3(C)C
• InChI: InChI=1S/C39H70O6Si2/c1-14-18-22-32-38(11)27-31(45-47(23-19-15-2,24-20-16-3)25-21-17-4)33-28(5)30(44-46(12,13)36(6,7)8)26-29(37(33,9)10)34(40)39(38,42)35(41)43-32/h14,29-32,42H,1,15-27H2,2-13H3/t29?,30-,31+,32-,38+,39-/m0/s1
• InChIKey: NARJQNUPHYPNNR-NTDRBODJSA-N
• XLogP: 10.07
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.15
LogP ≤ 5	10.07
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 (3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?

The IUPAC name of (3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (CID 134916490) is (3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

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

The canonical SMILES for (3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-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)C3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CCCC)(CCCC)CCCC)C[C@]12C)C3(C)C.

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

The InChIKey is NARJQNUPHYPNNR-NTDRBODJSA-N. The full InChI is InChI=1S/C39H70O6Si2/c1-14-18-22-32-38(11)27-31(45-47(23-19-15-2,24-20-16-3)25-21-17-4)33-28(5)30(44-46(12,13)36(6,7)8)26-29(37(33,9)10)34(40)39(38,42)35(41)43-32/h14,29-32,42H,1,15-27H2,2-13H3/t29?,30-,31+,32-,38+,39-/m0/s1.

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

(3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione has a molecular weight of 691.15 g/mol, XLogP of 10.07, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is sourced from PubChem (CID 134916490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).