Pimpinellin

C13H10O5 — CID 4825

IUPAC5,6-dimethoxyfuro[2,3-h]chromen-2-one
SMILESCOC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC
InChIInChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
InChIKeyBQPRWZCEKZLBHL-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.30
Rot. Bonds2

About Pimpinellin

Pimpinellin (PubChem CID 4825) has the molecular formula C13H10O5 and a molecular weight of 246.21 g/mol. Its IUPAC name is 5,6-dimethoxyfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound NamePimpinellin
PubChem CID4825
Molecular FormulaC13H10O5
Molecular Weight246.21 g/mol
Exact Mass246.05
IUPAC Name5,6-dimethoxyfuro[2,3-h]chromen-2-one
SMILESCOC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC
InChIInChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
InChIKeyBQPRWZCEKZLBHL-UHFFFAOYSA-N
XLogP2.30
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity366

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-Methoxypsoralen
CID 4114
Trimethylpsoralen
CID 5585
Bergapten
CID 2355
Psoralen
CID 6199
Imperatorin
CID 10212
Isopsoralen
CID 10658
Isoimperatorin
CID 68081
Isopimpinellin
CID 68079
Khellin
CID 3828
Sphondin
CID 108104
Phellopterin
CID 98608
Xanthotoxol
CID 65090

Frequently Asked Questions

What is the IUPAC name of Pimpinellin?
The IUPAC name of Pimpinellin (CID 4825) is 5,6-dimethoxyfuro[2,3-h]chromen-2-one.
What is the SMILES notation for Pimpinellin?
The canonical SMILES for Pimpinellin is COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC.
What is the InChIKey of Pimpinellin?
The InChIKey is BQPRWZCEKZLBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3.
What are the key properties of Pimpinellin?
Pimpinellin has a molecular weight of 246.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Pimpinellin is sourced from PubChem (CID 4825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).