(Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid

C21H34O7Si — CID 11430245

IUPAC(Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid
SMILESCC1(C)OC[C@H]([C@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C\C(=O)O)O1
InChIInChI=1S/C21H34O7Si/c1-20(2,3)29(6,7)26-14-10-8-9-11-16(17-15-25-21(4,5)28-17)27-19(24)13-12-18(22)23/h8-13,16-17H,14-15H2,1-7H3,(H,22,23)/b10-8+,11-9+,13-12-/t16-,17+/m0/s1
InChIKeyCDNGGOMSJGRFOP-FERGDAEBSA-N
MW426.58 g/mol
LogP3.82
Rot. Bonds9

About (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid

(Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid (PubChem CID 11430245) has the molecular formula C21H34O7Si and a molecular weight of 426.58 g/mol. Its IUPAC name is (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid
PubChem CID11430245
Molecular FormulaC21H34O7Si
Molecular Weight426.58 g/mol
Exact Mass426.21
IUPAC Name(Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid
SMILESCC1(C)OC[C@H]([C@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C\C(=O)O)O1
InChIInChI=1S/C21H34O7Si/c1-20(2,3)29(6,7)26-14-10-8-9-11-16(17-15-25-21(4,5)28-17)27-19(24)13-12-18(22)23/h8-13,16-17H,14-15H2,1-7H3,(H,22,23)/b10-8+,11-9+,13-12-/t16-,17+/m0/s1
InChIKeyCDNGGOMSJGRFOP-FERGDAEBSA-N
XLogP3.82
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(4R,5S,E)-5-((tert-Butyldimethylsilyl)oxy)-4-((2-methoxyethoxy)methoxy)hex-2-enoic acid
CID 11002564
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
(2E,4Z,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 11650181
(2E,4E,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 11685860
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
(4R,5S,E)-4-((tert-Butyldimethylsilyl)oxy)-5-((2-methoxyethoxy)methoxy)hex-2-enoic acid
CID 54592110
ethyl (E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-enoate
CID 134842529
methyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 134971261
ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135014566
[(E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] methyl carbonate
CID 135014723

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid (CID 11430245) is (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid is CC1(C)OC[C@H]([C@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C\C(=O)O)O1.
What is the InChIKey of (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid?
The InChIKey is CDNGGOMSJGRFOP-FERGDAEBSA-N. The full InChI is InChI=1S/C21H34O7Si/c1-20(2,3)29(6,7)26-14-10-8-9-11-16(17-15-25-21(4,5)28-17)27-19(24)13-12-18(22)23/h8-13,16-17H,14-15H2,1-7H3,(H,22,23)/b10-8+,11-9+,13-12-/t16-,17+/m0/s1.
What are the key properties of (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid?
(Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid has a molecular weight of 426.58 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 11430245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).