methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate

C33H62O4Si2 — CID 134887195

IUPACmethyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H62O4Si2/c1-13-14-15-16-17-18-19-20-21-22-23-24-26-29(36-38(9,10)32(2,3)4)30(27-25-28-31(34)35-8)37-39(11,12)33(5,6)7/h17-18,20-24,26,29-30H,13-16,19,25,27-28H2,1-12H3/b18-17-,21-20-,23-22+,26-24+/t29-,30+/m1/s1
InChIKeySDSRTMDNKWUWEN-BNNKODFTSA-N
MW579.03 g/mol
LogP10.31
Rot. Bonds18

About methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate

methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate (PubChem CID 134887195) has the molecular formula C33H62O4Si2 and a molecular weight of 579.03 g/mol. Its IUPAC name is methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate
PubChem CID134887195
Molecular FormulaC33H62O4Si2
Molecular Weight579.03 g/mol
Exact Mass578.42
IUPAC Namemethyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H62O4Si2/c1-13-14-15-16-17-18-19-20-21-22-23-24-26-29(36-38(9,10)32(2,3)4)30(27-25-28-31(34)35-8)37-39(11,12)33(5,6)7/h17-18,20-24,26,29-30H,13-16,19,25,27-28H2,1-12H3/b18-17-,21-20-,23-22+,26-24+/t29-,30+/m1/s1
InChIKeySDSRTMDNKWUWEN-BNNKODFTSA-N
XLogP10.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
(5S,6R,E)-methyl 5,6-bis(tert-butyldimethylsilyloxy)-8-iodooct-7-enoate
CID 86600623
methyl (5S,6Z,8E,10E,12R,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14-tetraenoate
CID 13798086
(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 57326434
Ethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
CID 101937869
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
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 (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate
CID 134887210
methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate
CID 134979328
methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate
CID 134980793

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate?
The IUPAC name of methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate (CID 134887195) is methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate.
What is the SMILES notation for methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate?
The canonical SMILES for methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate is CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate?
The InChIKey is SDSRTMDNKWUWEN-BNNKODFTSA-N. The full InChI is InChI=1S/C33H62O4Si2/c1-13-14-15-16-17-18-19-20-21-22-23-24-26-29(36-38(9,10)32(2,3)4)30(27-25-28-31(34)35-8)37-39(11,12)33(5,6)7/h17-18,20-24,26,29-30H,13-16,19,25,27-28H2,1-12H3/b18-17-,21-20-,23-22+,26-24+/t29-,30+/m1/s1.
What are the key properties of methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate?
methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate has a molecular weight of 579.03 g/mol, XLogP of 10.31, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate is sourced from PubChem (CID 134887195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).