2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid

C21H16O8 — CID 99996426

IUPAC2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1OCC(=O)O
InChIInChI=1S/C21H16O8/c1-26-16-8-11(6-7-15(16)27-10-17(22)23)13-9-18(24)29-20-12-4-2-3-5-14(12)28-21(25)19(13)20/h2-8,13H,9-10H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyVHNSWJFYSRONMX-ZDUSSCGKSA-N
MW396.35 g/mol
LogP2.71
Rot. Bonds5

About 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid

2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 99996426) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid
PubChem CID99996426
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1OCC(=O)O
InChIInChI=1S/C21H16O8/c1-26-16-8-11(6-7-15(16)27-10-17(22)23)13-9-18(24)29-20-12-4-2-3-5-14(12)28-21(25)19(13)20/h2-8,13H,9-10H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyVHNSWJFYSRONMX-ZDUSSCGKSA-N
XLogP2.71
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid 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 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid (CID 99996426) is 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid is COc1cc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid?
The InChIKey is VHNSWJFYSRONMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16O8/c1-26-16-8-11(6-7-15(16)27-10-17(22)23)13-9-18(24)29-20-12-4-2-3-5-14(12)28-21(25)19(13)20/h2-8,13H,9-10H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid?
2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 396.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 99996426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).