2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid

C20H16O12 — CID 70405018

IUPAC2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1c2c(cc(C(=O)O)c1-c1c(C(=O)O)cc3c(c1OC)OC(OC(C)=O)O3)OCO2
InChIInChI=1S/C20H16O12/c1-7(21)30-20-31-11-5-9(19(24)25)13(17(27-3)15(11)32-20)12-8(18(22)23)4-10-14(16(12)26-2)29-6-28-10/h4-5,20H,6H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyXZIQPXWBMITJFM-UHFFFAOYSA-N
MW448.34 g/mol
LogP2.11
Rot. Bonds6

About 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid

2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid (PubChem CID 70405018) has the molecular formula C20H16O12 and a molecular weight of 448.34 g/mol. Its IUPAC name is 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid
PubChem CID70405018
Molecular FormulaC20H16O12
Molecular Weight448.34 g/mol
Exact Mass448.06
IUPAC Name2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1c2c(cc(C(=O)O)c1-c1c(C(=O)O)cc3c(c1OC)OC(OC(C)=O)O3)OCO2
InChIInChI=1S/C20H16O12/c1-7(21)30-20-31-11-5-9(19(24)25)13(17(27-3)15(11)32-20)12-8(18(22)23)4-10-14(16(12)26-2)29-6-28-10/h4-5,20H,6H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyXZIQPXWBMITJFM-UHFFFAOYSA-N
XLogP2.11
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid (CID 70405018) is 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid is COc1c2c(cc(C(=O)O)c1-c1c(C(=O)O)cc3c(c1OC)OC(OC(C)=O)O3)OCO2.
What is the InChIKey of 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is XZIQPXWBMITJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O12/c1-7(21)30-20-31-11-5-9(19(24)25)13(17(27-3)15(11)32-20)12-8(18(22)23)4-10-14(16(12)26-2)29-6-28-10/h4-5,20H,6H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid?
2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 448.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 70405018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).