(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione

C33H55BrO9Si2 — CID 15884753

About (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione

(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione (PubChem CID 15884753) has the molecular formula C33H55BrO9Si2 and a molecular weight of 731.87 g/mol. Its IUPAC name is (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione.

Molecular Properties

• Compound Name: (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione
• PubChem CID: 15884753
• Molecular Formula: C33H55BrO9Si2
• Molecular Weight: 731.87 g/mol
• Exact Mass: 730.26
• IUPAC Name: (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione
• SMILES: CC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H](Br)[C@@](O)(CO)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C
• InChI: InChI=1S/C33H55BrO9Si2/c1-11-44(12-2,13-3)42-23-17-22(34)32(39,19-35)26-28-33(41-29(38)40-28)18-21(36)20(7)24(30(33,8)9)25(27(37)31(23,26)10)43-45(14-4,15-5)16-6/h22-23,25-26,28,35,39H,11-19H2,1-10H3/t22-,23-,25+,26-,28-,31+,32-,33+/m0/s1
• InChIKey: WVDFSZMQQNSBLY-GXSZRXJMSA-N
• XLogP: 6.45
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.87
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione?

The IUPAC name of (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione (CID 15884753) is (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione.

What is the SMILES notation for (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione?

The canonical SMILES for (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione is CC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H](Br)[C@@](O)(CO)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C.

What is the InChIKey of (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione?

The InChIKey is WVDFSZMQQNSBLY-GXSZRXJMSA-N. The full InChI is InChI=1S/C33H55BrO9Si2/c1-11-44(12-2,13-3)42-23-17-22(34)32(39,19-35)26-28-33(41-29(38)40-28)18-21(36)20(7)24(30(33,8)9)25(27(37)31(23,26)10)43-45(14-4,15-5)16-6/h22-23,25-26,28,35,39H,11-19H2,1-10H3/t22-,23-,25+,26-,28-,31+,32-,33+/m0/s1.

What are the key properties of (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione?

(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione has a molecular weight of 731.87 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione is sourced from PubChem (CID 15884753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).