1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate

C21H36O5Si — CID 102398075

IUPAC1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC/C=C/C=C/[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H36O5Si/c1-16(2)27(17(3)4,18(5)6)26-19(7)12-10-9-11-15-25-21(23)14-13-20(22)24-8/h9-14,16-19H,15H2,1-8H3/b11-9+,12-10+,14-13-/t19-/m0/s1
InChIKeyAJBHUPRAKXWQNA-SIUAMPKXSA-N
MW396.60 g/mol
LogP4.95
Rot. Bonds11

About 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate

1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate (PubChem CID 102398075) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate
PubChem CID102398075
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC/C=C/C=C/[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H36O5Si/c1-16(2)27(17(3)4,18(5)6)26-19(7)12-10-9-11-15-25-21(23)14-13-20(22)24-8/h9-14,16-19H,15H2,1-8H3/b11-9+,12-10+,14-13-/t19-/m0/s1
InChIKeyAJBHUPRAKXWQNA-SIUAMPKXSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] but-2-enedioate
CID 91372829
1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
CID 139675883
1-O-methyl 4-O-[5-oxo-5-tri(propan-2-yl)silyloxypentyl] but-2-enedioate
CID 91313467
methyl N-[(E,6S)-6-tri(propan-2-yl)silyloxyhept-4-en-3-yl]carbamate
CID 10904030
hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
CID 15247866
1-O-methyl 4-O-[1-oxo-1-tri(propan-2-yl)silyloxypentan-2-yl] (Z)-but-2-enedioate
CID 87706788
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl 4-bromopent-2-enoate
CID 54128087

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate (CID 102398075) is 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OC/C=C/C=C/[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate?
The InChIKey is AJBHUPRAKXWQNA-SIUAMPKXSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-16(2)27(17(3)4,18(5)6)26-19(7)12-10-9-11-15-25-21(23)14-13-20(22)24-8/h9-14,16-19H,15H2,1-8H3/b11-9+,12-10+,14-13-/t19-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate?
1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate has a molecular weight of 396.60 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2E,4E,6S)-6-tri(propan-2-yl)silyloxyhepta-2,4-dienyl] (Z)-but-2-enedioate is sourced from PubChem (CID 102398075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).