(2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid

C22H26O7 — CID 139590270

IUPAC(2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid
SMILESCO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CC/C=C(\C)C(=O)O)C(=O)O1
InChIInChI=1S/C22H26O7/c1-14(6-4-8-15(2)20(25)26)7-5-9-16-13-22(28-3,29-21(16)27)18-12-17(23)10-11-19(18)24/h7-8,10-13,23-24H,4-6,9H2,1-3H3,(H,25,26)/b14-7+,15-8+/t22-/m0/s1
InChIKeyDQHIGCCLMVVSPZ-RPOLMSGVSA-N
MW402.44 g/mol
LogP3.92
Rot. Bonds9

About (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid

(2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid (PubChem CID 139590270) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid
PubChem CID139590270
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid
SMILESCO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CC/C=C(\C)C(=O)O)C(=O)O1
InChIInChI=1S/C22H26O7/c1-14(6-4-8-15(2)20(25)26)7-5-9-16-13-22(28-3,29-21(16)27)18-12-17(23)10-11-19(18)24/h7-8,10-13,23-24H,4-6,9H2,1-3H3,(H,25,26)/b14-7+,15-8+/t22-/m0/s1
InChIKeyDQHIGCCLMVVSPZ-RPOLMSGVSA-N
XLogP3.92
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid?
The IUPAC name of (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid (CID 139590270) is (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid is CO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CC/C=C(\C)C(=O)O)C(=O)O1.
What is the InChIKey of (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid?
The InChIKey is DQHIGCCLMVVSPZ-RPOLMSGVSA-N. The full InChI is InChI=1S/C22H26O7/c1-14(6-4-8-15(2)20(25)26)7-5-9-16-13-22(28-3,29-21(16)27)18-12-17(23)10-11-19(18)24/h7-8,10-13,23-24H,4-6,9H2,1-3H3,(H,25,26)/b14-7+,15-8+/t22-/m0/s1.
What are the key properties of (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid?
(2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid has a molecular weight of 402.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-9-[(5S)-5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnona-2,6-dienoic acid is sourced from PubChem (CID 139590270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).