(2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal

C29H48O4Si — CID 102263056

IUPAC(2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal
SMILESC#C[C@H]1C[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C=O)O2)O1
InChIInChI=1S/C29H48O4Si/c1-10-12-18-28(33-34(8,9)27(5,6)7)21-25(11-2)31-29(22-28)19-17-24(4)26(32-29)16-15-23(3)14-13-20-30/h2,13-15,20,24-26H,10,12,16-19,21-22H2,1,3-9H3/b14-13+,23-15+/t24-,25-,26+,28+,29+/m0/s1
InChIKeyIIXISJPRLYGPQK-YNRIEHFBSA-N
MW488.79 g/mol
LogP7.35
Rot. Bonds9

About (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal

(2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal (PubChem CID 102263056) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal
PubChem CID102263056
Molecular FormulaC29H48O4Si
Molecular Weight488.79 g/mol
Exact Mass488.33
IUPAC Name(2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal
SMILESC#C[C@H]1C[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C=O)O2)O1
InChIInChI=1S/C29H48O4Si/c1-10-12-18-28(33-34(8,9)27(5,6)7)21-25(11-2)31-29(22-28)19-17-24(4)26(32-29)16-15-23(3)14-13-20-30/h2,13-15,20,24-26H,10,12,16-19,21-22H2,1,3-9H3/b14-13+,23-15+/t24-,25-,26+,28+,29+/m0/s1
InChIKeyIIXISJPRLYGPQK-YNRIEHFBSA-N
XLogP7.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal with MolForge

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Related Compounds

(2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one
CID 102263057
2-trimethylsilylethyl (2E,4E,6S)-6-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate
CID 11094091
(2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid
CID 51051084
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 11354737
4-O-[(2S,3R,6S,8S,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate
CID 102376217
(4S,5S)-10-[(2R,5S,8S,9R)-2-butyl-2-(5-carboxy-1-methoxy-4-methylpenta-2,4-dienyl)-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 90870031
10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 71433679
tert-butyl-[[(2S,3R,8R,9S)-3-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-2-(2-trimethylsilylethynyl)-1,7-dioxaspiro[5.5]undecan-3-yl]oxy]-dimethylsilane
CID 11093289
tert-butyl-dimethyl-(4-methyl-1-propylcyclohexyl)oxysilane
CID 70179351
2-[(1R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]acetaldehyde
CID 125449879
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide
CID 159974274
(2E,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 125183524

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal?
The IUPAC name of (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal (CID 102263056) is (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal.
What is the SMILES notation for (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal?
The canonical SMILES for (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal is C#C[C@H]1C[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C=O)O2)O1.
What is the InChIKey of (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal?
The InChIKey is IIXISJPRLYGPQK-YNRIEHFBSA-N. The full InChI is InChI=1S/C29H48O4Si/c1-10-12-18-28(33-34(8,9)27(5,6)7)21-25(11-2)31-29(22-28)19-17-24(4)26(32-29)16-15-23(3)14-13-20-30/h2,13-15,20,24-26H,10,12,16-19,21-22H2,1,3-9H3/b14-13+,23-15+/t24-,25-,26+,28+,29+/m0/s1.
What are the key properties of (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal?
(2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal has a molecular weight of 488.79 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal is sourced from PubChem (CID 102263056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).