(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol

C39H78O4Si3 — CID 138977537

IUPAC(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/C(C)=C/C[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H78O4Si3/c1-20-25-36(42-45(18,19)39(13,14)15)31(7)29-34(21-2)37(43-46(22-3,23-4)24-5)32(8)28-30(6)26-27-35(40)33(9)41-44(16,17)38(10,11)12/h20,26,28-29,33-37,40H,1,21-25,27H2,2-19H3/b30-26+,31-29+,32-28+/t33-,34+,35+,36+,37+/m1/s1
InChIKeyWLMXEFZRGNWGMK-JBJYTUEHSA-N
MW695.31 g/mol
LogP12.37
Rot. Bonds20

About (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol

(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol (PubChem CID 138977537) has the molecular formula C39H78O4Si3 and a molecular weight of 695.31 g/mol. Its IUPAC name is (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol.

Molecular Properties

Compound Name(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol
PubChem CID138977537
Molecular FormulaC39H78O4Si3
Molecular Weight695.31 g/mol
Exact Mass694.52
IUPAC Name(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/C(C)=C/C[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H78O4Si3/c1-20-25-36(42-45(18,19)39(13,14)15)31(7)29-34(21-2)37(43-46(22-3,23-4)24-5)32(8)28-30(6)26-27-35(40)33(9)41-44(16,17)38(10,11)12/h20,26,28-29,33-37,40H,1,21-25,27H2,2-19H3/b30-26+,31-29+,32-28+/t33-,34+,35+,36+,37+/m1/s1
InChIKeyWLMXEFZRGNWGMK-JBJYTUEHSA-N
XLogP12.37
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.31
LogP ≤ 512.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol?
The IUPAC name of (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol (CID 138977537) is (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol.
What is the SMILES notation for (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol?
The canonical SMILES for (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol is C=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/C(C)=C/C[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol?
The InChIKey is WLMXEFZRGNWGMK-JBJYTUEHSA-N. The full InChI is InChI=1S/C39H78O4Si3/c1-20-25-36(42-45(18,19)39(13,14)15)31(7)29-34(21-2)37(43-46(22-3,23-4)24-5)32(8)28-30(6)26-27-35(40)33(9)41-44(16,17)38(10,11)12/h20,26,28-29,33-37,40H,1,21-25,27H2,2-19H3/b30-26+,31-29+,32-28+/t33-,34+,35+,36+,37+/m1/s1.
What are the key properties of (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol?
(2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol has a molecular weight of 695.31 g/mol, XLogP of 12.37, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5E,7E,9R,10S,11E,13S)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethyl-9-triethylsilyloxyhexadeca-5,7,11,15-tetraen-3-ol is sourced from PubChem (CID 138977537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).