7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid

C31H28O11 — CID 20516522

IUPAC7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid
SMILESC=C(C)Cc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CC(=C)C)ccc2c(=O)cc(C(=O)O)oc12
InChIInChI=1S/C31H28O11/c1-15(2)9-20-24(7-5-18-22(33)11-26(30(35)36)41-28(18)20)39-13-17(32)14-40-25-8-6-19-23(34)12-27(31(37)38)42-29(19)21(25)10-16(3)4/h5-8,11-12,17,32H,1,3,9-10,13-14H2,2,4H3,(H,35,36)(H,37,38)
InChIKeyLUWFBYKFYXBXDT-UHFFFAOYSA-N
MW576.55 g/mol
LogP4.35
Rot. Bonds12

About 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid

7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid (PubChem CID 20516522) has the molecular formula C31H28O11 and a molecular weight of 576.55 g/mol. Its IUPAC name is 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid
PubChem CID20516522
Molecular FormulaC31H28O11
Molecular Weight576.55 g/mol
Exact Mass576.16
IUPAC Name7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid
SMILESC=C(C)Cc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CC(=C)C)ccc2c(=O)cc(C(=O)O)oc12
InChIInChI=1S/C31H28O11/c1-15(2)9-20-24(7-5-18-22(33)11-26(30(35)36)41-28(18)20)39-13-17(32)14-40-25-8-6-19-23(34)12-27(31(37)38)42-29(19)21(25)10-16(3)4/h5-8,11-12,17,32H,1,3,9-10,13-14H2,2,4H3,(H,35,36)(H,37,38)
InChIKeyLUWFBYKFYXBXDT-UHFFFAOYSA-N
XLogP4.35
TPSA173.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid?
The IUPAC name of 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid (CID 20516522) is 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid is C=C(C)Cc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CC(=C)C)ccc2c(=O)cc(C(=O)O)oc12.
What is the InChIKey of 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid?
The InChIKey is LUWFBYKFYXBXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O11/c1-15(2)9-20-24(7-5-18-22(33)11-26(30(35)36)41-28(18)20)39-13-17(32)14-40-25-8-6-19-23(34)12-27(31(37)38)42-29(19)21(25)10-16(3)4/h5-8,11-12,17,32H,1,3,9-10,13-14H2,2,4H3,(H,35,36)(H,37,38).
What are the key properties of 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid?
7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid has a molecular weight of 576.55 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 20516522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).