(1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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

C33H54BrIO8Si2 — CID 15884755

IUPAC(1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H](Br)[C@@](O)(CI)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C
InChIInChI=1S/C33H54BrIO8Si2/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/h22-23,25-26,28,39H,11-19H2,1-10H3/t22-,23-,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyDYQMYOHKDGCSBD-GXSZRXJMSA-N
MW841.77 g/mol
LogP7.90
Rot. Bonds11

About (1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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 15884755) has the molecular formula C33H54BrIO8Si2 and a molecular weight of 841.77 g/mol. Its IUPAC name is (1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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 CID15884755
Molecular FormulaC33H54BrIO8Si2
Molecular Weight841.77 g/mol
Exact Mass840.16
IUPAC Name(1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H](Br)[C@@](O)(CI)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C
InChIInChI=1S/C33H54BrIO8Si2/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/h22-23,25-26,28,39H,11-19H2,1-10H3/t22-,23-,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyDYQMYOHKDGCSBD-GXSZRXJMSA-N
XLogP7.90
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.77
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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 15884755) is (1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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)(CI)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C.
What is the InChIKey of (1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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 DYQMYOHKDGCSBD-GXSZRXJMSA-N. The full InChI is InChI=1S/C33H54BrIO8Si2/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/h22-23,25-26,28,39H,11-19H2,1-10H3/t22-,23-,25+,26-,28-,31+,32-,33+/m0/s1.
What are the key properties of (1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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 841.77 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(iodomethyl)-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 15884755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).