[(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

C35H57BrO8Si2 — CID 10974674

About [(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

[(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 (PubChem CID 10974674) has the molecular formula C35H57BrO8Si2 and a molecular weight of 741.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 10974674
• Molecular Formula: C35H57BrO8Si2
• Molecular Weight: 741.91 g/mol
• Exact Mass: 740.28
• IUPAC Name: [(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
• SMILES: C=C1[C@@H](Br)C[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
• InChI: InChI=1S/C35H57BrO8Si2/c1-13-45(14-2,15-3)43-25-20-35-31(41-32(39)42-35)28-21(7)24(36)19-26(44-46(16-4,17-5)18-6)34(28,12)30(38)29(40-23(9)37)27(22(25)8)33(35,10)11/h24-26,28-29,31H,7,13-20H2,1-6,8-12H3/t24-,25-,26-,28-,29+,31-,34+,35+/m0/s1
• InChIKey: NNKACNYSOATQTO-XQLFXPDWSA-N
• XLogP: 8.65
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.91
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=C1[C@@H](Br)C[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C.

What is the InChIKey of [(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?

The InChIKey is NNKACNYSOATQTO-XQLFXPDWSA-N. The full InChI is InChI=1S/C35H57BrO8Si2/c1-13-45(14-2,15-3)43-25-20-35-31(41-32(39)42-35)28-21(7)24(36)19-26(44-46(16-4,17-5)18-6)34(28,12)30(38)29(40-23(9)37)27(22(25)8)33(35,10)11/h24-26,28-29,31H,7,13-20H2,1-6,8-12H3/t24-,25-,26-,28-,29+,31-,34+,35+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 741.91 g/mol, XLogP of 8.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 10974674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).