(1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

C27H52O7Si2 — CID 102031469

IUPAC(1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
SMILESCO[C@@H]1/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@]2(O)C[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](O2)[C@@H]1C
InChIInChI=1S/C27H52O7Si2/c1-18-13-21(17-31-36(11,12)26(4,5)6)32-24(28)16-27(29)15-23(34-35(8,9)10)20(3)25(33-27)19(2)22(14-18)30-7/h14,19-23,25,29H,13,15-17H2,1-12H3/b18-14+/t19-,20-,21+,22-,23+,25+,27+/m1/s1
InChIKeyHGIMREAYSPKWCN-XIBBQZGOSA-N
MW544.88 g/mol
LogP5.64
Rot. Bonds6

About (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

(1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (PubChem CID 102031469) has the molecular formula C27H52O7Si2 and a molecular weight of 544.88 g/mol. Its IUPAC name is (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one.

Molecular Properties

Compound Name(1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
PubChem CID102031469
Molecular FormulaC27H52O7Si2
Molecular Weight544.88 g/mol
Exact Mass544.33
IUPAC Name(1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
SMILESCO[C@@H]1/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@]2(O)C[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](O2)[C@@H]1C
InChIInChI=1S/C27H52O7Si2/c1-18-13-21(17-31-36(11,12)26(4,5)6)32-24(28)16-27(29)15-23(34-35(8,9)10)20(3)25(33-27)19(2)22(14-18)30-7/h14,19-23,25,29H,13,15-17H2,1-12H3/b18-14+/t19-,20-,21+,22-,23+,25+,27+/m1/s1
InChIKeyHGIMREAYSPKWCN-XIBBQZGOSA-N
XLogP5.64
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.88
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one with MolForge

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Related Compounds

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ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
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CID 57327145

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The IUPAC name of (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (CID 102031469) is (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one.
What is the SMILES notation for (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The canonical SMILES for (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is CO[C@@H]1/C=C(\C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@]2(O)C[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](O2)[C@@H]1C.
What is the InChIKey of (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
The InChIKey is HGIMREAYSPKWCN-XIBBQZGOSA-N. The full InChI is InChI=1S/C27H52O7Si2/c1-18-13-21(17-31-36(11,12)26(4,5)6)32-24(28)16-27(29)15-23(34-35(8,9)10)20(3)25(33-27)19(2)22(14-18)30-7/h14,19-23,25,29H,13,15-17H2,1-12H3/b18-14+/t19-,20-,21+,22-,23+,25+,27+/m1/s1.
What are the key properties of (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one?
(1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one has a molecular weight of 544.88 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is sourced from PubChem (CID 102031469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).