[(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

C30H32O8 — CID 169491777

IUPAC[(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC/C(=C\CC/C(=C/CCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)CO)COC(=O)/C=C\c1ccc(O)cc1
InChIInChI=1S/C30H32O8/c1-20(19-37-29(35)15-10-21-8-11-24(32)12-9-21)4-2-5-22(18-31)6-3-7-23-16-28(38-30(23)36)26-17-25(33)13-14-27(26)34/h4,6,8-17,28,31-34H,2-3,5,7,18-19H2,1H3/b15-10-,20-4+,22-6-/t28-/m0/s1
InChIKeyCTVDNVXVHOQCCP-CEGRCNGVSA-N
MW520.58 g/mol
LogP5.01
Rot. Bonds12

About [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

[(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 169491777) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID169491777
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Name[(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC/C(=C\CC/C(=C/CCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)CO)COC(=O)/C=C\c1ccc(O)cc1
InChIInChI=1S/C30H32O8/c1-20(19-37-29(35)15-10-21-8-11-24(32)12-9-21)4-2-5-22(18-31)6-3-7-23-16-28(38-30(23)36)26-17-25(33)13-14-27(26)34/h4,6,8-17,28,31-34H,2-3,5,7,18-19H2,1H3/b15-10-,20-4+,22-6-/t28-/m0/s1
InChIKeyCTVDNVXVHOQCCP-CEGRCNGVSA-N
XLogP5.01
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid
CID 170988940
(2R)-2-(2,6-difluorophenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one;(2R)-2-(2,5-dihydroxyphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one;(2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(2-methylphenyl)-2H-furan-5-one;(2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-naphthalen-2-yl-2H-furan-5-one;(2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one;(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one
CID 162205165
(2R)-2-(2,6-difluorophenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one;(2R)-2-(2,5-dihydroxyphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one;(2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(2-methylphenyl)-2H-furan-5-one;(2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-naphthalen-2-yl-2H-furan-5-one;(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one
CID 162187313
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one
CID 146684292
[(2R)-3-methyl-5-oxo-2H-furan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 11300294
[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102465132
[3-(4-hydroxy-3-methoxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102399302
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405

Frequently Asked Questions

What is the IUPAC name of [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (CID 169491777) is [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is C/C(=C\CC/C(=C/CCC1=C[C@@H](c2cc(O)ccc2O)OC1=O)CO)COC(=O)/C=C\c1ccc(O)cc1.
What is the InChIKey of [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is CTVDNVXVHOQCCP-CEGRCNGVSA-N. The full InChI is InChI=1S/C30H32O8/c1-20(19-37-29(35)15-10-21-8-11-24(32)12-9-21)4-2-5-22(18-31)6-3-7-23-16-28(38-30(23)36)26-17-25(33)13-14-27(26)34/h4,6,8-17,28,31-34H,2-3,5,7,18-19H2,1H3/b15-10-,20-4+,22-6-/t28-/m0/s1.
What are the key properties of [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 520.58 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6Z)-9-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 169491777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).