4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate

C22H36O7Si — CID 102398062

IUPAC4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H36O7Si/c1-21(2,3)30(7,8)29-17(18-16-27-22(4,5)28-18)12-10-9-11-15-26-20(24)14-13-19(23)25-6/h9-14,17-18H,15-16H2,1-8H3/b11-9+,12-10+,14-13-/t17-,18+/m0/s1
InChIKeyRGXPFCDYVIWXRV-CXJUQGSTSA-N
MW440.61 g/mol
LogP3.91
Rot. Bonds9

About 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate

4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 102398062) has the molecular formula C22H36O7Si and a molecular weight of 440.61 g/mol. Its IUPAC name is 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID102398062
Molecular FormulaC22H36O7Si
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H36O7Si/c1-21(2,3)30(7,8)29-17(18-16-27-22(4,5)28-18)12-10-9-11-15-26-20(24)14-13-19(23)25-6/h9-14,17-18H,15-16H2,1-8H3/b11-9+,12-10+,14-13-/t17-,18+/m0/s1
InChIKeyRGXPFCDYVIWXRV-CXJUQGSTSA-N
XLogP3.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate with MolForge

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Related Compounds

(E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 10335003
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
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
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
(2R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 49788317
(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one
CID 101383048
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)-5,6-dihydropyran-2-one
CID 101520627

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate (CID 102398062) is 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OC/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is RGXPFCDYVIWXRV-CXJUQGSTSA-N. The full InChI is InChI=1S/C22H36O7Si/c1-21(2,3)30(7,8)29-17(18-16-27-22(4,5)28-18)12-10-9-11-15-26-20(24)14-13-19(23)25-6/h9-14,17-18H,15-16H2,1-8H3/b11-9+,12-10+,14-13-/t17-,18+/m0/s1.
What are the key properties of 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 440.61 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 102398062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).