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

C33H53BrO8Si2 — CID 15884754

IUPAC(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-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@@]3(CO3)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C
InChIInChI=1S/C33H53BrO8Si2/c1-11-43(12-2,13-3)41-23-17-22(34)32(19-38-32)26-28-33(40-29(37)39-28)18-21(35)20(7)24(30(33,8)9)25(27(36)31(23,26)10)42-44(14-4,15-5)16-6/h22-23,25-26,28H,11-19H2,1-10H3/t22-,23-,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyFFJQXGGDWYHEDR-GXSZRXJMSA-N
MW713.85 g/mol
LogP7.50
Rot. Bonds10

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

(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione (PubChem CID 15884754) has the molecular formula C33H53BrO8Si2 and a molecular weight of 713.85 g/mol. Its IUPAC name is (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione.

Molecular Properties

Compound Name(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione
PubChem CID15884754
Molecular FormulaC33H53BrO8Si2
Molecular Weight713.85 g/mol
Exact Mass712.25
IUPAC Name(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-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@@]3(CO3)[C@H]2[C@@H]2OC(=O)O[C@]23CC(=O)C(C)=C1C3(C)C
InChIInChI=1S/C33H53BrO8Si2/c1-11-43(12-2,13-3)41-23-17-22(34)32(19-38-32)26-28-33(40-29(37)39-28)18-21(35)20(7)24(30(33,8)9)25(27(36)31(23,26)10)42-44(14-4,15-5)16-6/h22-23,25-26,28H,11-19H2,1-10H3/t22-,23-,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyFFJQXGGDWYHEDR-GXSZRXJMSA-N
XLogP7.50
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 57.50
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

[(1S,5S,6S,8S,10S,11S,13R,16S)-8-bromo-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 10974674
(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
(1S,5S,6R,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,7,12,16-tetrone
CID 134841633
(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione
CID 10628756
(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione
CID 10677008
(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-11,15,18,18-tetramethyl-3,12,16-trioxo-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7-carbaldehyde
CID 10795031
[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11104706
(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
(1S,5S,6R,8R,10S,11S,16S)-11,15,18,18-tetramethyl-8,10,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,7,13-trione
CID 177512003

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione?
The IUPAC name of (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione (CID 15884754) is (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione.
What is the SMILES notation for (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione?
The canonical SMILES for (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-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@@]3(CO3)[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-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione?
The InChIKey is FFJQXGGDWYHEDR-GXSZRXJMSA-N. The full InChI is InChI=1S/C33H53BrO8Si2/c1-11-43(12-2,13-3)41-23-17-22(34)32(19-38-32)26-28-33(40-29(37)39-28)18-21(35)20(7)24(30(33,8)9)25(27(36)31(23,26)10)42-44(14-4,15-5)16-6/h22-23,25-26,28H,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-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione?
(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione has a molecular weight of 713.85 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione is sourced from PubChem (CID 15884754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).