(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

C49H72O7Si2 — CID 11388781

About (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione (PubChem CID 11388781) has the molecular formula C49H72O7Si2 and a molecular weight of 829.28 g/mol. Its IUPAC name is (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione.

Molecular Properties

• Compound Name: (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
• PubChem CID: 11388781
• Molecular Formula: C49H72O7Si2
• Molecular Weight: 829.28 g/mol
• Exact Mass: 828.48
• IUPAC Name: (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
• SMILES: CO[C@@H](/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2
• InChI: InChI=1S/C49H72O7Si2/c1-35-22-20-23-36(2)43(56-57(12,13)48(5,6)7)34-44(55-45(50)29-21-24-39-32-42(35)54-46(51)33-39)38(4)47(52-11)37(3)30-31-53-58(49(8,9)10,40-25-16-14-17-26-40)41-27-18-15-19-28-41/h14-23,25-30,35,38-39,42-44,47H,24,31-34H2,1-13H3/b22-20+,29-21+,36-23+,37-30+/t35-,38+,39-,42-,43+,44+,47+/m1/s1
• InChIKey: DLKWEJQCNCIQIE-FLYXDNTMSA-N
• XLogP: 10.27
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.28
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The IUPAC name of (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione (CID 11388781) is (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione.

What is the SMILES notation for (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The canonical SMILES for (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione is CO[C@@H](/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2.

What is the InChIKey of (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The InChIKey is DLKWEJQCNCIQIE-FLYXDNTMSA-N. The full InChI is InChI=1S/C49H72O7Si2/c1-35-22-20-23-36(2)43(56-57(12,13)48(5,6)7)34-44(55-45(50)29-21-24-39-32-42(35)54-46(51)33-39)38(4)47(52-11)37(3)30-31-53-58(49(8,9)10,40-25-16-14-17-26-40)41-27-18-15-19-28-41/h14-23,25-30,35,38-39,42-44,47H,24,31-34H2,1-13H3/b22-20+,29-21+,36-23+,37-30+/t35-,38+,39-,42-,43+,44+,47+/m1/s1.

What are the key properties of (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione has a molecular weight of 829.28 g/mol, XLogP of 10.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione is sourced from PubChem (CID 11388781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).