7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C21H26O6 — CID 70006777

IUPAC7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)C1C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26O6/c22-17-12-18(23)16(15(17)5-3-1-2-4-6-21(24)25)9-7-14-8-10-19-20(11-14)27-13-26-19/h7-11,15-16,18,23H,1-6,12-13H2,(H,24,25)
InChIKeyJPQFCLSWLBHQCY-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.42
Rot. Bonds9

About 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 70006777) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID70006777
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)C1C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26O6/c22-17-12-18(23)16(15(17)5-3-1-2-4-6-21(24)25)9-7-14-8-10-19-20(11-14)27-13-26-19/h7-11,15-16,18,23H,1-6,12-13H2,(H,24,25)
InChIKeyJPQFCLSWLBHQCY-UHFFFAOYSA-N
XLogP3.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Hinokinin
CID 442879
3-(Benzodioxol-5-yl)propionic acid
CID 64810
1-(3,4-Dimethoxyphenyl)-5-hydroxydecan-3-one
CID 71391212
(-)-Pluviatolide
CID 168759
2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid
CID 5496627
2,3-Bis-Benzo(1,3)Dioxol-5-Ylmethyl-Succinic Acid
CID 5496628
Kusunokinin
CID 384876
2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-, (3S,4S)-
CID 11002708
Bursehernin
CID 94504
(-)-Haplomyrfolin
CID 101995247
(3S,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 10871927
5-(3,4-Methylenedioxyphenyl)pentanoic acid
CID 5321853

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 70006777) is 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(=O)CC(O)C1C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is JPQFCLSWLBHQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c22-17-12-18(23)16(15(17)5-3-1-2-4-6-21(24)25)9-7-14-8-10-19-20(11-14)27-13-26-19/h7-11,15-16,18,23H,1-6,12-13H2,(H,24,25).
What are the key properties of 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 374.43 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70006777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).