5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one

C25H30O6 — CID 163110556

IUPAC5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC(=CCCC(C)C=C1OC(=O)C(C)=C1O)CCCC1=CC(=O)C(c2ccoc2)C1O
InChIInChI=1S/C25H30O6/c1-15(6-4-8-16(2)12-21-23(27)17(3)25(29)31-21)7-5-9-18-13-20(26)22(24(18)28)19-10-11-30-14-19/h6,10-14,16,22,24,27-28H,4-5,7-9H2,1-3H3
InChIKeyKRXHFODPFBZCIZ-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.04
Rot. Bonds9

About 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one

5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one (PubChem CID 163110556) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one
PubChem CID163110556
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC(=CCCC(C)C=C1OC(=O)C(C)=C1O)CCCC1=CC(=O)C(c2ccoc2)C1O
InChIInChI=1S/C25H30O6/c1-15(6-4-8-16(2)12-21-23(27)17(3)25(29)31-21)7-5-9-18-13-20(26)22(24(18)28)19-10-11-30-14-19/h6,10-14,16,22,24,27-28H,4-5,7-9H2,1-3H3
InChIKeyKRXHFODPFBZCIZ-UHFFFAOYSA-N
XLogP5.04
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ircinin 1
CID 54702820
Bipinnatin J
CID 5470115
Dictamdiol A
CID 24799849
10-Acetylirciformonin B
CID 54669795
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone
CID 47945
Lipidyl Pseudopterane A
CID 44563511
(12E,20Z,18S)-8-Hydroxyvariabilin
CID 54726845
Bipinnatin K
CID 24853539
15-Acetylirciformonin B
CID 54669794
Ircinin
CID 54679359
(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 54726684
(S)-Batatic acid
CID 12300005

Frequently Asked Questions

What is the IUPAC name of 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one?
The IUPAC name of 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one (CID 163110556) is 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one?
The canonical SMILES for 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one is CC(=CCCC(C)C=C1OC(=O)C(C)=C1O)CCCC1=CC(=O)C(c2ccoc2)C1O.
What is the InChIKey of 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one?
The InChIKey is KRXHFODPFBZCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-15(6-4-8-16(2)12-21-23(27)17(3)25(29)31-21)7-5-9-18-13-20(26)22(24(18)28)19-10-11-30-14-19/h6,10-14,16,22,24,27-28H,4-5,7-9H2,1-3H3.
What are the key properties of 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one?
5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one has a molecular weight of 426.51 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 163110556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).