tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane

C32H58O5Si — CID 15965828

IUPACtert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane
SMILESC/C=C/C=C\C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)OC(C)OCC
InChIInChI=1S/C32H58O5Si/c1-13-15-16-17-18-19-29(37-38(11,12)32(7,8)9)26(5)28(35-27(6)34-14-2)22-20-24(3)31-25(4)21-23-30(33-10)36-31/h13,15-19,21,23-31H,14,20,22H2,1-12H3/b15-13+,17-16-,19-18-/t24-,25-,26+,27?,28-,29-,30+,31-/m0/s1
InChIKeySSGNRYJXCVGXMQ-USAISJBZSA-N
MW550.90 g/mol
LogP8.45
Rot. Bonds16

About tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane

tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane (PubChem CID 15965828) has the molecular formula C32H58O5Si and a molecular weight of 550.90 g/mol. Its IUPAC name is tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane
PubChem CID15965828
Molecular FormulaC32H58O5Si
Molecular Weight550.90 g/mol
Exact Mass550.41
IUPAC Nametert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane
SMILESC/C=C/C=C\C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)OC(C)OCC
InChIInChI=1S/C32H58O5Si/c1-13-15-16-17-18-19-29(37-38(11,12)32(7,8)9)26(5)28(35-27(6)34-14-2)22-20-24(3)31-25(4)21-23-30(33-10)36-31/h13,15-19,21,23-31H,14,20,22H2,1-12H3/b15-13+,17-16-,19-18-/t24-,25-,26+,27?,28-,29-,30+,31-/m0/s1
InChIKeySSGNRYJXCVGXMQ-USAISJBZSA-N
XLogP8.45
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane with MolForge

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Related Compounds

[(3R,6S,7R,9S,11S)-11-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-3-[(3R)-hexa-1,5-dien-3-yl]oxy-9-(methoxymethoxy)-6-methyltetradeca-1,13-dien-7-yl]oxy-trimethylsilane
CID 11700500
(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
CID 23629186
(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol
CID 24740598
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
[(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-2,4,6,10-tetramethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane
CID 25107595
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-3,6-dihydro-2H-pyran-6-ol
CID 134939960
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 134940747
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
tert-butyl-[(2S,4E)-1-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-5-methylhepta-4,6-dien-2-yl]oxy-dimethylsilane
CID 134957306
(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol
CID 134982262

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane (CID 15965828) is tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane is C/C=C/C=C\C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)OC(C)OCC.
What is the InChIKey of tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane?
The InChIKey is SSGNRYJXCVGXMQ-USAISJBZSA-N. The full InChI is InChI=1S/C32H58O5Si/c1-13-15-16-17-18-19-29(37-38(11,12)32(7,8)9)26(5)28(35-27(6)34-14-2)22-20-24(3)31-25(4)21-23-30(33-10)36-31/h13,15-19,21,23-31H,14,20,22H2,1-12H3/b15-13+,17-16-,19-18-/t24-,25-,26+,27?,28-,29-,30+,31-/m0/s1.
What are the key properties of tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane?
tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane has a molecular weight of 550.90 g/mol, XLogP of 8.45, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,5S,6R,7S,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-yl]oxy-dimethylsilane is sourced from PubChem (CID 15965828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).