ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate

C43H80O5Si3 — CID 138976516

IUPACethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate
SMILESCC/C=C\CC[C@@H](/C=C/C#C/C=C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H80O5Si3/c1-18-20-21-27-32-37(46-49(12,13)41(3,4)5)33-28-24-22-23-25-29-34-38(47-50(14,15)42(6,7)8)39(48-51(16,17)43(9,10)11)35-30-26-31-36-40(44)45-19-2/h20-21,23,25,28-29,33-34,37-39H,18-19,26-27,30-32,35-36H2,1-17H3/b21-20-,25-23+,33-28+,34-29+/t37-,38+,39-/m0/s1
InChIKeyPHXYXFWZYUJPCB-BRCFLGGXSA-N
MW761.37 g/mol
LogP13.09
Rot. Bonds21

About ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate

ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate (PubChem CID 138976516) has the molecular formula C43H80O5Si3 and a molecular weight of 761.37 g/mol. Its IUPAC name is ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate.

Molecular Properties

Compound Nameethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate
PubChem CID138976516
Molecular FormulaC43H80O5Si3
Molecular Weight761.37 g/mol
Exact Mass760.53
IUPAC Nameethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate
SMILESCC/C=C\CC[C@@H](/C=C/C#C/C=C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H80O5Si3/c1-18-20-21-27-32-37(46-49(12,13)41(3,4)5)33-28-24-22-23-25-29-34-38(47-50(14,15)42(6,7)8)39(48-51(16,17)43(9,10)11)35-30-26-31-36-40(44)45-19-2/h20-21,23,25,28-29,33-34,37-39H,18-19,26-27,30-32,35-36H2,1-17H3/b21-20-,25-23+,33-28+,34-29+/t37-,38+,39-/m0/s1
InChIKeyPHXYXFWZYUJPCB-BRCFLGGXSA-N
XLogP13.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.37
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate with MolForge

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Related Compounds

Methyl 9,12,13-tris-(trimethylsilyloxy)-10-octadecenoate
CID 85854561
13-Trimethylsiloxy 9,11-octadecadienoic methyl ester
CID 85931395
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
10,12-Octadecadienoic acid, 9-hydroxy, TMS, methyl ester
CID 91749548
(13s,9z,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 12988293
methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
CID 134853217
(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one
CID 134853218
methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate
CID 134882752
methyl (10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-10,14-dien-5,8-diynoate
CID 134887139
methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate
CID 134887195
methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate
CID 134887278
[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
CID 134977625

Frequently Asked Questions

What is the IUPAC name of ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate?
The IUPAC name of ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate (CID 138976516) is ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate.
What is the SMILES notation for ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate?
The canonical SMILES for ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate is CC/C=C\CC[C@@H](/C=C/C#C/C=C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate?
The InChIKey is PHXYXFWZYUJPCB-BRCFLGGXSA-N. The full InChI is InChI=1S/C43H80O5Si3/c1-18-20-21-27-32-37(46-49(12,13)41(3,4)5)33-28-24-22-23-25-29-34-38(47-50(14,15)42(6,7)8)39(48-51(16,17)43(9,10)11)35-30-26-31-36-40(44)45-19-2/h20-21,23,25,28-29,33-34,37-39H,18-19,26-27,30-32,35-36H2,1-17H3/b21-20-,25-23+,33-28+,34-29+/t37-,38+,39-/m0/s1.
What are the key properties of ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate?
ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate has a molecular weight of 761.37 g/mol, XLogP of 13.09, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate is sourced from PubChem (CID 138976516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).