(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol

C39H74O9Si2 — CID 134839711

About (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol

(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol (PubChem CID 134839711) has the molecular formula C39H74O9Si2 and a molecular weight of 743.18 g/mol. Its IUPAC name is (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol.

Molecular Properties

• Compound Name: (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol
• PubChem CID: 134839711
• Molecular Formula: C39H74O9Si2
• Molecular Weight: 743.18 g/mol
• Exact Mass: 742.49
• IUPAC Name: (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H](C)[C@H](O)C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OCOC)C(C)(C)/C=C/[C@H](C)[C@@H]1OCOC
• InChI: InChI=1S/C39H74O9Si2/c1-18-50(19-2,20-3)47-31-25-29(5)30(40)22-24-39(13,48-49(16,17)36(6,7)8)35-33(45-38(11,12)46-35)34(44-27-42-15)37(9,10)23-21-28(4)32(31)43-26-41-14/h21,23,28-35,40H,18-20,25-27H2,1-17H3/b23-21+/t28-,29-,30+,31-,32-,33+,34+,35+,39+/m0/s1
• InChIKey: PPJHYRDMXGDHQB-OUKMYOSXSA-N
• XLogP: 8.28
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.18
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol?

The IUPAC name of (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol (CID 134839711) is (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol.

What is the SMILES notation for (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol?

The canonical SMILES for (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol is CC[Si](CC)(CC)O[C@H]1C[C@H](C)[C@H](O)C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OCOC)C(C)(C)/C=C/[C@H](C)[C@@H]1OCOC.

What is the InChIKey of (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol?

The InChIKey is PPJHYRDMXGDHQB-OUKMYOSXSA-N. The full InChI is InChI=1S/C39H74O9Si2/c1-18-50(19-2,20-3)47-31-25-29(5)30(40)22-24-39(13,48-49(16,17)36(6,7)8)35-33(45-38(11,12)46-35)34(44-27-42-15)37(9,10)23-21-28(4)32(31)43-26-41-14/h21,23,28-35,40H,18-20,25-27H2,1-17H3/b23-21+/t28-,29-,30+,31-,32-,33+,34+,35+,39+/m0/s1.

What are the key properties of (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol?

(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol has a molecular weight of 743.18 g/mol, XLogP of 8.28, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol is sourced from PubChem (CID 134839711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).