methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate

C32H60O5Si2 — CID 135036220

IUPACmethyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate
SMILESCOC(=O)[C@@H](C)[C@H](O)/C=C/C(C)=C\C(C)=C/[C@H](C)[C@@H](/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O5Si2/c1-23(17-18-28(33)27(5)30(34)35-12)19-24(2)20-26(4)29(37-39(15,16)32(9,10)11)21-25(3)22-36-38(13,14)31(6,7)8/h17-21,26-29,33H,22H2,1-16H3/b18-17+,23-19-,24-20-,25-21+/t26-,27-,28+,29+/m0/s1
InChIKeyKSMBCVRVGIYFGZ-WLKZHHNVSA-N
MW581.00 g/mol
LogP8.60
Rot. Bonds13

About methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate

methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate (PubChem CID 135036220) has the molecular formula C32H60O5Si2 and a molecular weight of 581.00 g/mol. Its IUPAC name is methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate.

Molecular Properties

Compound Namemethyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate
PubChem CID135036220
Molecular FormulaC32H60O5Si2
Molecular Weight581.00 g/mol
Exact Mass580.40
IUPAC Namemethyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate
SMILESCOC(=O)[C@@H](C)[C@H](O)/C=C/C(C)=C\C(C)=C/[C@H](C)[C@@H](/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O5Si2/c1-23(17-18-28(33)27(5)30(34)35-12)19-24(2)20-26(4)29(37-39(15,16)32(9,10)11)21-25(3)22-36-38(13,14)31(6,7)8/h17-21,26-29,33H,22H2,1-16H3/b18-17+,23-19-,24-20-,25-21+/t26-,27-,28+,29+/m0/s1
InChIKeyKSMBCVRVGIYFGZ-WLKZHHNVSA-N
XLogP8.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate with MolForge

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Related Compounds

methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate
CID 23629349
ethyl (4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
CID 57327644
ethyl (3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoate
CID 57327646
(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid
CID 134837095
(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid
CID 134841708
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 135007963
(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 138980837
(4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid
CID 139252515
(4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid
CID 139252516
CID 18709864
CID 18709864
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-4-enoate
CID 45276075

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate?
The IUPAC name of methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate (CID 135036220) is methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate.
What is the SMILES notation for methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate?
The canonical SMILES for methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate is COC(=O)[C@@H](C)[C@H](O)/C=C/C(C)=C\C(C)=C/[C@H](C)[C@@H](/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate?
The InChIKey is KSMBCVRVGIYFGZ-WLKZHHNVSA-N. The full InChI is InChI=1S/C32H60O5Si2/c1-23(17-18-28(33)27(5)30(34)35-12)19-24(2)20-26(4)29(37-39(15,16)32(9,10)11)21-25(3)22-36-38(13,14)31(6,7)8/h17-21,26-29,33H,22H2,1-16H3/b18-17+,23-19-,24-20-,25-21+/t26-,27-,28+,29+/m0/s1.
What are the key properties of methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate?
methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate has a molecular weight of 581.00 g/mol, XLogP of 8.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate is sourced from PubChem (CID 135036220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).