(E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal

C27H46O4Si — CID 11102619

IUPAC(E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(\C)C=O)O2)O1
InChIInChI=1S/C27H46O4Si/c1-10-12-16-26(24(11-2)30-32(8,9)25(5,6)7)18-19-27(31-26)17-15-22(4)23(29-27)14-13-21(3)20-28/h2,13,20,22-24H,10,12,14-19H2,1,3-9H3/b21-13+/t22-,23+,24-,26+,27-/m0/s1
InChIKeyWDSNIYHVAKLTEK-NKZOUIRYSA-N
MW462.75 g/mol
LogP6.80
Rot. Bonds9

About (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal

(E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal (PubChem CID 11102619) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal
PubChem CID11102619
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Name(E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(\C)C=O)O2)O1
InChIInChI=1S/C27H46O4Si/c1-10-12-16-26(24(11-2)30-32(8,9)25(5,6)7)18-19-27(31-26)17-15-22(4)23(29-27)14-13-21(3)20-28/h2,13,20,22-24H,10,12,14-19H2,1,3-9H3/b21-13+/t22-,23+,24-,26+,27-/m0/s1
InChIKeyWDSNIYHVAKLTEK-NKZOUIRYSA-N
XLogP6.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.80
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal with MolForge

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Related Compounds

(2z)-2-(t-Butyldimethylsilyloxymethyl)-3-[(1s,2r,6r)-6-{[(4s,5s)-5-ethynyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl}-2-methylcyclohex-3-en-1-yl]prop-2-enal
CID 129746423
(2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal
CID 134836196
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
CID 10556801
(2E,4E)-6-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4-methylhexa-2,4-dienal
CID 11027355
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal?
The IUPAC name of (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal (CID 11102619) is (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal?
The canonical SMILES for (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal is C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(\C)C=O)O2)O1.
What is the InChIKey of (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal?
The InChIKey is WDSNIYHVAKLTEK-NKZOUIRYSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-10-12-16-26(24(11-2)30-32(8,9)25(5,6)7)18-19-27(31-26)17-15-22(4)23(29-27)14-13-21(3)20-28/h2,13,20,22-24H,10,12,14-19H2,1,3-9H3/b21-13+/t22-,23+,24-,26+,27-/m0/s1.
What are the key properties of (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal?
(E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal has a molecular weight of 462.75 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylbut-2-enal is sourced from PubChem (CID 11102619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).