2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one

C19H16O6 — CID 86060008

IUPAC2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one
SMILESCOc1cc2oc(=O)c3c(c2c(OC)c1OC)OCc1ccccc1-3
InChIInChI=1S/C19H16O6/c1-21-13-8-12-15(18(23-3)16(13)22-2)17-14(19(20)25-12)11-7-5-4-6-10(11)9-24-17/h4-8H,9H2,1-3H3
InChIKeyCSUJCOAWWHNPOL-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.38
Rot. Bonds3

About 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one

2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one (PubChem CID 86060008) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one.

Molecular Properties

Compound Name2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one
PubChem CID86060008
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one
SMILESCOc1cc2oc(=O)c3c(c2c(OC)c1OC)OCc1ccccc1-3
InChIInChI=1S/C19H16O6/c1-21-13-8-12-15(18(23-3)16(13)22-2)17-14(19(20)25-12)11-7-5-4-6-10(11)9-24-17/h4-8H,9H2,1-3H3
InChIKeyCSUJCOAWWHNPOL-UHFFFAOYSA-N
XLogP3.38
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one?
The IUPAC name of 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one (CID 86060008) is 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one.
What is the SMILES notation for 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one?
The canonical SMILES for 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one is COc1cc2oc(=O)c3c(c2c(OC)c1OC)OCc1ccccc1-3.
What is the InChIKey of 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one?
The InChIKey is CSUJCOAWWHNPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-21-13-8-12-15(18(23-3)16(13)22-2)17-14(19(20)25-12)11-7-5-4-6-10(11)9-24-17/h4-8H,9H2,1-3H3.
What are the key properties of 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one?
2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one has a molecular weight of 340.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-6H-isochromeno[4,3-c]chromen-11-one is sourced from PubChem (CID 86060008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).