6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one

C15H18O7 — CID 19006503

IUPAC6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one
SMILESCOCCOCCOCc1cc(=O)oc2cc(O)c(O)cc12
InChIInChI=1S/C15H18O7/c1-19-2-3-20-4-5-21-9-10-6-15(18)22-14-8-13(17)12(16)7-11(10)14/h6-8,16-17H,2-5,9H2,1H3
InChIKeyNSEQTISJQKUNIW-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.38
Rot. Bonds8

About 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one

6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one (PubChem CID 19006503) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one
PubChem CID19006503
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one
SMILESCOCCOCCOCc1cc(=O)oc2cc(O)c(O)cc12
InChIInChI=1S/C15H18O7/c1-19-2-3-20-4-5-21-9-10-6-15(18)22-14-8-13(17)12(16)7-11(10)14/h6-8,16-17H,2-5,9H2,1H3
InChIKeyNSEQTISJQKUNIW-UHFFFAOYSA-N
XLogP1.38
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one?
The IUPAC name of 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one (CID 19006503) is 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one.
What is the SMILES notation for 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one?
The canonical SMILES for 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one is COCCOCCOCc1cc(=O)oc2cc(O)c(O)cc12.
What is the InChIKey of 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one?
The InChIKey is NSEQTISJQKUNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-19-2-3-20-4-5-21-9-10-6-15(18)22-14-8-13(17)12(16)7-11(10)14/h6-8,16-17H,2-5,9H2,1H3.
What are the key properties of 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one?
6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one has a molecular weight of 310.30 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one is sourced from PubChem (CID 19006503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).