4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol

C19H22O4 — CID 22168464

IUPAC4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol
SMILESOc1ccc(CC2CCCC2Cc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C19H22O4/c20-16-6-4-12(10-18(16)22)8-14-2-1-3-15(14)9-13-5-7-17(21)19(23)11-13/h4-7,10-11,14-15,20-23H,1-3,8-9H2
InChIKeyYHMBDTLDVRKRND-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.71
Rot. Bonds4

About 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol

4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol (PubChem CID 22168464) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol
PubChem CID22168464
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol
SMILESOc1ccc(CC2CCCC2Cc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C19H22O4/c20-16-6-4-12(10-18(16)22)8-14-2-1-3-15(14)9-13-5-7-17(21)19(23)11-13/h4-7,10-11,14-15,20-23H,1-3,8-9H2
InChIKeyYHMBDTLDVRKRND-UHFFFAOYSA-N
XLogP3.71
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol (CID 22168464) is 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol is Oc1ccc(CC2CCCC2Cc2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol?
The InChIKey is YHMBDTLDVRKRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c20-16-6-4-12(10-18(16)22)8-14-2-1-3-15(14)9-13-5-7-17(21)19(23)11-13/h4-7,10-11,14-15,20-23H,1-3,8-9H2.
What are the key properties of 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol?
4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol has a molecular weight of 314.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol is sourced from PubChem (CID 22168464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).