3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid

C29H28O9 — CID 18427705

IUPAC3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)C(O)(c1ccc(OC)cc1OCOC)C(C(=O)O)=C2c1ccc2c(c1)OCO2
InChIInChI=1S/C29H28O9/c1-4-11-35-19-6-8-20-22(13-19)29(32,21-9-7-18(34-3)14-24(21)36-15-33-2)27(28(30)31)26(20)17-5-10-23-25(12-17)38-16-37-23/h5-10,12-14,32H,4,11,15-16H2,1-3H3,(H,30,31)
InChIKeyKOKYGSWPBBJBRS-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.33
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid

3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid (PubChem CID 18427705) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid
PubChem CID18427705
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)C(O)(c1ccc(OC)cc1OCOC)C(C(=O)O)=C2c1ccc2c(c1)OCO2
InChIInChI=1S/C29H28O9/c1-4-11-35-19-6-8-20-22(13-19)29(32,21-9-7-18(34-3)14-24(21)36-15-33-2)27(28(30)31)26(20)17-5-10-23-25(12-17)38-16-37-23/h5-10,12-14,32H,4,11,15-16H2,1-3H3,(H,30,31)
InChIKeyKOKYGSWPBBJBRS-UHFFFAOYSA-N
XLogP4.33
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid (CID 18427705) is 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid is CCCOc1ccc2c(c1)C(O)(c1ccc(OC)cc1OCOC)C(C(=O)O)=C2c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid?
The InChIKey is KOKYGSWPBBJBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O9/c1-4-11-35-19-6-8-20-22(13-19)29(32,21-9-7-18(34-3)14-24(21)36-15-33-2)27(28(30)31)26(20)17-5-10-23-25(12-17)38-16-37-23/h5-10,12-14,32H,4,11,15-16H2,1-3H3,(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid has a molecular weight of 520.53 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid is sourced from PubChem (CID 18427705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).