(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal

C22H38O4Si — CID 134886681

IUPAC(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C22H38O4Si/c1-18(17-23)15-20-16-19(25-22(5,6)26-20)13-11-9-10-12-14-24-27(7,8)21(2,3)4/h9-12,15,17,19-20H,13-14,16H2,1-8H3/b11-9-,12-10+,18-15+/t19-,20-/m0/s1
InChIKeyAKMGHBNEHKRPLD-XEKHDAHZSA-N
MW394.63 g/mol
LogP5.57
Rot. Bonds8

About (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal

(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal (PubChem CID 134886681) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal
PubChem CID134886681
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C22H38O4Si/c1-18(17-23)15-20-16-19(25-22(5,6)26-20)13-11-9-10-12-14-24-27(7,8)21(2,3)4/h9-12,15,17,19-20H,13-14,16H2,1-8H3/b11-9-,12-10+,18-15+/t19-,20-/m0/s1
InChIKeyAKMGHBNEHKRPLD-XEKHDAHZSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.57
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'}

Analyze (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal with MolForge

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Related Compounds

(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal
CID 11474485
ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate
CID 135015589
(3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one
CID 166441855
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
CID 10873544
[(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate
CID 11125915
(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(1E,3E,8R)-8-tri(propan-2-yl)silyloxynona-1,3-dienyl]-1,3-dioxan-4-yl]hexa-2,4-dienal
CID 11341101
6-[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyundeca-3,5-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 46855803
ethyl (2Z,4E,7S,8E,10Z)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]dodeca-2,4,8,10-tetraenoate
CID 101375475
(Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal
CID 102395640
methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
CID 177433294
ethyl (E,8E)-8-[(5Z)-5-[2-[tert-butyl(dimethyl)silyl]oxypropylidene]-2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene]oct-2-enoate
CID 177448197

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal (CID 134886681) is (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal is C/C(C=O)=C\[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal?
The InChIKey is AKMGHBNEHKRPLD-XEKHDAHZSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-18(17-23)15-20-16-19(25-22(5,6)26-20)13-11-9-10-12-14-24-27(7,8)21(2,3)4/h9-12,15,17,19-20H,13-14,16H2,1-8H3/b11-9-,12-10+,18-15+/t19-,20-/m0/s1.
What are the key properties of (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal?
(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal has a molecular weight of 394.63 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal is sourced from PubChem (CID 134886681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).