[(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate

C27H36O6 — CID 59026952

IUPAC[(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H](C/C=C/COC(=O)C(C)(C)C)C(=O)/C=C/[C@@H]2CC(C)=CCO2)cc1
InChIInChI=1S/C27H36O6/c1-20-15-17-31-23(18-20)13-14-24(28)25(8-6-7-16-32-26(29)27(2,3)4)33-19-21-9-11-22(30-5)12-10-21/h6-7,9-15,23,25H,8,16-19H2,1-5H3/b7-6+,14-13+/t23-,25+/m1/s1
InChIKeyKJXDYJSQKYEJQT-CYXHLPGTSA-N
MW456.58 g/mol
LogP4.98
Rot. Bonds11

About [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate

[(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate (PubChem CID 59026952) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate
PubChem CID59026952
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H](C/C=C/COC(=O)C(C)(C)C)C(=O)/C=C/[C@@H]2CC(C)=CCO2)cc1
InChIInChI=1S/C27H36O6/c1-20-15-17-31-23(18-20)13-14-24(28)25(8-6-7-16-32-26(29)27(2,3)4)33-19-21-9-11-22(30-5)12-10-21/h6-7,9-15,23,25H,8,16-19H2,1-5H3/b7-6+,14-13+/t23-,25+/m1/s1
InChIKeyKJXDYJSQKYEJQT-CYXHLPGTSA-N
XLogP4.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienyl] 2,2-dimethylpropanoate
CID 68713661
(1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol
CID 59026962
methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate
CID 68712606
methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate
CID 11237657
[(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate
CID 91516168
[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate
CID 11077714
(10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-1-[(2R,3S,6R)-3-methoxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol
CID 90925694
(4S)-3-[(E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]hex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11306421
[(2R)-3-[(2R,3S,4R,5S,6S)-4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl]-2-[(4-methoxyphenyl)methoxy]propyl] 2,2-dimethylpropanoate
CID 100978297
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
(2S,7E,10S,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dien-6-ol
CID 89311569
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978

Frequently Asked Questions

What is the IUPAC name of [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate (CID 59026952) is [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate is COc1ccc(CO[C@@H](C/C=C/COC(=O)C(C)(C)C)C(=O)/C=C/[C@@H]2CC(C)=CCO2)cc1.
What is the InChIKey of [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate?
The InChIKey is KJXDYJSQKYEJQT-CYXHLPGTSA-N. The full InChI is InChI=1S/C27H36O6/c1-20-15-17-31-23(18-20)13-14-24(28)25(8-6-7-16-32-26(29)27(2,3)4)33-19-21-9-11-22(30-5)12-10-21/h6-7,9-15,23,25H,8,16-19H2,1-5H3/b7-6+,14-13+/t23-,25+/m1/s1.
What are the key properties of [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate?
[(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate has a molecular weight of 456.58 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59026952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).