methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate

C23H30O6 — CID 68712606

IUPACmethyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate
SMILESCOC(=O)/C=C/CC(OCc1ccc(OC)cc1)C(O)/C=C\C1CC(C)=CCO1
InChIInChI=1S/C23H30O6/c1-17-13-14-28-20(15-17)11-12-21(24)22(5-4-6-23(25)27-3)29-16-18-7-9-19(26-2)10-8-18/h4,6-13,20-22,24H,5,14-16H2,1-3H3/b6-4+,12-11-
InChIKeyHHDXMPUCODURRT-BZGFYIRUSA-N
MW402.49 g/mol
LogP3.35
Rot. Bonds10

About methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate

methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate (PubChem CID 68712606) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate
PubChem CID68712606
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate
SMILESCOC(=O)/C=C/CC(OCc1ccc(OC)cc1)C(O)/C=C\C1CC(C)=CCO1
InChIInChI=1S/C23H30O6/c1-17-13-14-28-20(15-17)11-12-21(24)22(5-4-6-23(25)27-3)29-16-18-7-9-19(26-2)10-8-18/h4,6-13,20-22,24H,5,14-16H2,1-3H3/b6-4+,12-11-
InChIKeyHHDXMPUCODURRT-BZGFYIRUSA-N
XLogP3.35
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(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
[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
[(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
(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
(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
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(2R)-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-en-2-ol
CID 91033797
methyl (E,5R)-5-[(4-methoxyphenyl)methoxy]-7-tri(propan-2-yl)silyloxyhept-2-enoate
CID 24905826
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
methyl (E,5R)-5-hydroxy-6-(4-methoxyphenoxy)hex-2-enoate
CID 134916379
(1E,3S,4S,6E,8S,12S)-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-8-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 11479723

Frequently Asked Questions

What is the IUPAC name of methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate?
The IUPAC name of 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) is methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate.
What is the SMILES notation for methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate?
The canonical SMILES for methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate is COC(=O)/C=C/CC(OCc1ccc(OC)cc1)C(O)/C=C\C1CC(C)=CCO1.
What is the InChIKey of methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate?
The InChIKey is HHDXMPUCODURRT-BZGFYIRUSA-N. The full InChI is InChI=1S/C23H30O6/c1-17-13-14-28-20(15-17)11-12-21(24)22(5-4-6-23(25)27-3)29-16-18-7-9-19(26-2)10-8-18/h4,6-13,20-22,24H,5,14-16H2,1-3H3/b6-4+,12-11-.
What are the key properties of methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate?
methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate has a molecular weight of 402.49 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,7Z)-6-hydroxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienoate is sourced from PubChem (CID 68712606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).