(2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid

C22H30O7 — CID 14605601

IUPAC(2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid
SMILESCC(=O)OC/C(=C\CCC1=CC(=O)OC1)CC/C=C(/CC/C=C(/C)CO)C(=O)O
InChIInChI=1S/C22H30O7/c1-16(13-23)6-3-10-20(22(26)27)11-5-8-18(14-28-17(2)24)7-4-9-19-12-21(25)29-15-19/h6-7,11-12,23H,3-5,8-10,13-15H2,1-2H3,(H,26,27)/b16-6-,18-7-,20-11-
InChIKeyZKJVHLFUJUCSPP-GIYUWAFBSA-N
MW406.48 g/mol
LogP3.25
Rot. Bonds13

About (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid

(2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid (PubChem CID 14605601) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid
PubChem CID14605601
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid
SMILESCC(=O)OC/C(=C\CCC1=CC(=O)OC1)CC/C=C(/CC/C=C(/C)CO)C(=O)O
InChIInChI=1S/C22H30O7/c1-16(13-23)6-3-10-20(22(26)27)11-5-8-18(14-28-17(2)24)7-4-9-19-12-21(25)29-15-19/h6-7,11-12,23H,3-5,8-10,13-15H2,1-2H3,(H,26,27)/b16-6-,18-7-,20-11-
InChIKeyZKJVHLFUJUCSPP-GIYUWAFBSA-N
XLogP3.25
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid?
The IUPAC name of (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid (CID 14605601) is (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid.
What is the SMILES notation for (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid?
The canonical SMILES for (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid is CC(=O)OC/C(=C\CCC1=CC(=O)OC1)CC/C=C(/CC/C=C(/C)CO)C(=O)O.
What is the InChIKey of (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid?
The InChIKey is ZKJVHLFUJUCSPP-GIYUWAFBSA-N. The full InChI is InChI=1S/C22H30O7/c1-16(13-23)6-3-10-20(22(26)27)11-5-8-18(14-28-17(2)24)7-4-9-19-12-21(25)29-15-19/h6-7,11-12,23H,3-5,8-10,13-15H2,1-2H3,(H,26,27)/b16-6-,18-7-,20-11-.
What are the key properties of (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid?
(2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z)-6-(acetyloxymethyl)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid is sourced from PubChem (CID 14605601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).