(1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one

C33H60O6Si2 — CID 11828183

IUPAC(1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one
SMILESC=CCC[C@@H]1OC(=O)O[C@@H]2[C@H](O)[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C
InChIInChI=1S/C33H60O6Si2/c1-14-18-19-26-33(11)21-25(39-41(15-2,16-3)17-4)27-22(5)24(38-40(12,13)31(6,7)8)20-23(32(27,9)10)28(34)29(33)37-30(35)36-26/h14,23-26,28-29,34H,1,15-21H2,2-13H3/t23-,24-,25+,26-,28+,29+,33+/m0/s1
InChIKeyBCHAWEUFPQCFRK-FGBFYDKRSA-N
MW609.01 g/mol
LogP8.77
Rot. Bonds10

About (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one

(1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one (PubChem CID 11828183) has the molecular formula C33H60O6Si2 and a molecular weight of 609.01 g/mol. Its IUPAC name is (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one.

Molecular Properties

Compound Name(1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one
PubChem CID11828183
Molecular FormulaC33H60O6Si2
Molecular Weight609.01 g/mol
Exact Mass608.39
IUPAC Name(1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one
SMILESC=CCC[C@@H]1OC(=O)O[C@@H]2[C@H](O)[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C
InChIInChI=1S/C33H60O6Si2/c1-14-18-19-26-33(11)21-25(39-41(15-2,16-3)17-4)27-22(5)24(38-40(12,13)31(6,7)8)20-23(32(27,9)10)28(34)29(33)37-30(35)36-26/h14,23-26,28-29,34H,1,15-21H2,2-13H3/t23-,24-,25+,26-,28+,29+,33+/m0/s1
InChIKeyBCHAWEUFPQCFRK-FGBFYDKRSA-N
XLogP8.77
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.01
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one?
The IUPAC name of (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one (CID 11828183) is (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one.
What is the SMILES notation for (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one?
The canonical SMILES for (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one is C=CCC[C@@H]1OC(=O)O[C@@H]2[C@H](O)[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C.
What is the InChIKey of (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one?
The InChIKey is BCHAWEUFPQCFRK-FGBFYDKRSA-N. The full InChI is InChI=1S/C33H60O6Si2/c1-14-18-19-26-33(11)21-25(39-41(15-2,16-3)17-4)27-22(5)24(38-40(12,13)31(6,7)8)20-23(32(27,9)10)28(34)29(33)37-30(35)36-26/h14,23-26,28-29,34H,1,15-21H2,2-13H3/t23-,24-,25+,26-,28+,29+,33+/m0/s1.
What are the key properties of (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one?
(1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one has a molecular weight of 609.01 g/mol, XLogP of 8.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-en-5-one is sourced from PubChem (CID 11828183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).