6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one

C18H26O5 — CID 170990076

IUPAC6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one
SMILESCCCCC[C@@H](O)[C@H](O)/C=C/C=C/c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C18H26O5/c1-4-5-6-10-15(19)16(20)11-8-7-9-14-12-17(22-3)13(2)18(21)23-14/h7-9,11-12,15-16,19-20H,4-6,10H2,1-3H3/b9-7+,11-8+/t15-,16-/m1/s1
InChIKeyVUHADBPPXJGBPA-IGXVBADPSA-N
MW322.40 g/mol
LogP2.83
Rot. Bonds9

About 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one

6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one (PubChem CID 170990076) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one
PubChem CID170990076
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one
SMILESCCCCC[C@@H](O)[C@H](O)/C=C/C=C/c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C18H26O5/c1-4-5-6-10-15(19)16(20)11-8-7-9-14-12-17(22-3)13(2)18(21)23-14/h7-9,11-12,15-16,19-20H,4-6,10H2,1-3H3/b9-7+,11-8+/t15-,16-/m1/s1
InChIKeyVUHADBPPXJGBPA-IGXVBADPSA-N
XLogP2.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one (CID 170990076) is 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one is CCCCC[C@@H](O)[C@H](O)/C=C/C=C/c1cc(OC)c(C)c(=O)o1.
What is the InChIKey of 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is VUHADBPPXJGBPA-IGXVBADPSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-5-6-10-15(19)16(20)11-8-7-9-14-12-17(22-3)13(2)18(21)23-14/h7-9,11-12,15-16,19-20H,4-6,10H2,1-3H3/b9-7+,11-8+/t15-,16-/m1/s1.
What are the key properties of 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one?
6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 322.40 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5R,6R)-5,6-dihydroxyundeca-1,3-dienyl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 170990076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).