[(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate

C26H46O7Si — CID 91046523

IUPAC[(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate
SMILESC[C@@H](CC=CC(=O)OC(C)(C)C)OC(=O)C=CC[C@H](C)OC(=O)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O7Si/c1-19(15-13-17-23(28)32-25(4,5)6)30-22(27)16-12-14-20(2)31-24(29)18-21(3)33-34(10,11)26(7,8)9/h12-13,16-17,19-21H,14-15,18H2,1-11H3/t19-,20-,21-/m0/s1
InChIKeyOVWCDIHXJBXNBY-ACRUOGEOSA-N
MW498.73 g/mol
LogP5.88
Rot. Bonds12

About [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate

[(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate (PubChem CID 91046523) has the molecular formula C26H46O7Si and a molecular weight of 498.73 g/mol. Its IUPAC name is [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate.

Molecular Properties

Compound Name[(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate
PubChem CID91046523
Molecular FormulaC26H46O7Si
Molecular Weight498.73 g/mol
Exact Mass498.30
IUPAC Name[(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate
SMILESC[C@@H](CC=CC(=O)OC(C)(C)C)OC(=O)C=CC[C@H](C)OC(=O)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O7Si/c1-19(15-13-17-23(28)32-25(4,5)6)30-22(27)16-12-14-20(2)31-24(29)18-21(3)33-34(10,11)26(7,8)9/h12-13,16-17,19-21H,14-15,18H2,1-11H3/t19-,20-,21-/m0/s1
InChIKeyOVWCDIHXJBXNBY-ACRUOGEOSA-N
XLogP5.88
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

14-deoxymacrosphelide C
CID 9972658
(Trimethylsilyloxy)cyclohexa-1,4-diene-1,2-dicarboxylic acid dimethyl ester
CID 12405273
(4S,10S,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 90924685
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882
Diethyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1,3-dicarboxylate
CID 15093060
tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate
CID 15384703
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892
tert-butyl (Z)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]prop-2-enoate
CID 46193207
ethyl (E,5R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhex-2-enoate
CID 49788313
diethyl (2Z,7Z)-5-[tert-butyl(dimethyl)silyl]oxynona-2,7-dienedioate
CID 102597805
[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134923963

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate?
The IUPAC name of [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate (CID 91046523) is [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate.
What is the SMILES notation for [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate?
The canonical SMILES for [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate is C[C@@H](CC=CC(=O)OC(C)(C)C)OC(=O)C=CC[C@H](C)OC(=O)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate?
The InChIKey is OVWCDIHXJBXNBY-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H46O7Si/c1-19(15-13-17-23(28)32-25(4,5)6)30-22(27)16-12-14-20(2)31-24(29)18-21(3)33-34(10,11)26(7,8)9/h12-13,16-17,19-21H,14-15,18H2,1-11H3/t19-,20-,21-/m0/s1.
What are the key properties of [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate?
[(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate has a molecular weight of 498.73 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate is sourced from PubChem (CID 91046523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).