2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid

C21H24O5 — CID 67577745

IUPAC2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1cc2c(cc1C(O)CCc1ccccc1)OCO2
InChIInChI=1S/C21H24O5/c1-2-6-15(21(23)24)16-11-19-20(26-13-25-19)12-17(16)18(22)10-9-14-7-4-3-5-8-14/h3-5,7-8,11-12,15,18,22H,2,6,9-10,13H2,1H3,(H,23,24)
InChIKeyGLYROBDVGLJJIK-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.05
Rot. Bonds8

About 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid

2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid (PubChem CID 67577745) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid
PubChem CID67577745
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1cc2c(cc1C(O)CCc1ccccc1)OCO2
InChIInChI=1S/C21H24O5/c1-2-6-15(21(23)24)16-11-19-20(26-13-25-19)12-17(16)18(22)10-9-14-7-4-3-5-8-14/h3-5,7-8,11-12,15,18,22H,2,6,9-10,13H2,1H3,(H,23,24)
InChIKeyGLYROBDVGLJJIK-UHFFFAOYSA-N
XLogP4.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Podophyllotoxin
CID 10607
Picropodophyllin
CID 72435
Arctiin
CID 100528
Yatein
CID 442835
(-)-Epipodophyllotoxin
CID 105111
(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
CID 4865
Lignans
CID 443013
6-Methoxypodophyllotoxin
CID 3035544
Bicyclol
CID 9821754
PD-155080
CID 11742628
Propyl isome
CID 6750
Podophyllic acid
CID 134632

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid?
The IUPAC name of 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid (CID 67577745) is 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid.
What is the SMILES notation for 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid?
The canonical SMILES for 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid is CCCC(C(=O)O)c1cc2c(cc1C(O)CCc1ccccc1)OCO2.
What is the InChIKey of 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid?
The InChIKey is GLYROBDVGLJJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-2-6-15(21(23)24)16-11-19-20(26-13-25-19)12-17(16)18(22)10-9-14-7-4-3-5-8-14/h3-5,7-8,11-12,15,18,22H,2,6,9-10,13H2,1H3,(H,23,24).
What are the key properties of 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid?
2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-hydroxy-3-phenylpropyl)-1,3-benzodioxol-5-yl]pentanoic acid is sourced from PubChem (CID 67577745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).