(3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one

C36H70O5Si2 — CID 11135981

IUPAC(3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one
SMILESCC[Si](CC)(CC)OC[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H70O5Si2/c1-15-43(16-2,17-3)40-27-30(5)23-24-33(41-42(13,14)36(8,9)10)26-35(39-12)31(6)22-20-18-19-21-29(4)25-32(7)34(37)28-38-11/h18-22,29-30,32-33,35H,15-17,23-28H2,1-14H3/b20-18+,21-19+,31-22+/t29-,30-,32-,33+,35+/m1/s1
InChIKeyJPGIHADTZFLEFC-WGMDOEPOSA-N
MW639.12 g/mol
LogP10.16
Rot. Bonds23

About (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one

(3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one (PubChem CID 11135981) has the molecular formula C36H70O5Si2 and a molecular weight of 639.12 g/mol. Its IUPAC name is (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one.

Molecular Properties

Compound Name(3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one
PubChem CID11135981
Molecular FormulaC36H70O5Si2
Molecular Weight639.12 g/mol
Exact Mass638.48
IUPAC Name(3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one
SMILESCC[Si](CC)(CC)OC[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H70O5Si2/c1-15-43(16-2,17-3)40-27-30(5)23-24-33(41-42(13,14)36(8,9)10)26-35(39-12)31(6)22-20-18-19-21-29(4)25-32(7)34(37)28-38-11/h18-22,29-30,32-33,35H,15-17,23-28H2,1-14H3/b20-18+,21-19+,31-22+/t29-,30-,32-,33+,35+/m1/s1
InChIKeyJPGIHADTZFLEFC-WGMDOEPOSA-N
XLogP10.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.12
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one with MolForge

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Related Compounds

(2R,5S,7S,8E,10E,12E,14S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-7,18-dimethoxy-2,8,14,16-tetramethyl-17-oxooctadeca-8,10,12-trienal
CID 10864294
(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal
CID 10864902
(E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one
CID 11354610
(5R,6E,8E,10Z,12S,13S,14S,15S,17R)-5,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-12,14-dimethyl-13-trimethylsilyloxyoctadeca-6,8,10-trien-3-one
CID 49836448

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one?
The IUPAC name of (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one (CID 11135981) is (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one.
What is the SMILES notation for (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one?
The canonical SMILES for (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one is CC[Si](CC)(CC)OC[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)COC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one?
The InChIKey is JPGIHADTZFLEFC-WGMDOEPOSA-N. The full InChI is InChI=1S/C36H70O5Si2/c1-15-43(16-2,17-3)40-27-30(5)23-24-33(41-42(13,14)36(8,9)10)26-35(39-12)31(6)22-20-18-19-21-29(4)25-32(7)34(37)28-38-11/h18-22,29-30,32-33,35H,15-17,23-28H2,1-14H3/b20-18+,21-19+,31-22+/t29-,30-,32-,33+,35+/m1/s1.
What are the key properties of (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one?
(3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one has a molecular weight of 639.12 g/mol, XLogP of 10.16, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6E,8E,10E,12S,14S,17R)-14-[tert-butyl(dimethyl)silyl]oxy-1,12-dimethoxy-3,5,11,17-tetramethyl-18-triethylsilyloxyoctadeca-6,8,10-trien-2-one is sourced from PubChem (CID 11135981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).