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

C18H14O5 — CID 15552556

IUPAC2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one
SMILESCOc1cc(OC)c2c3c(c(=O)oc2c1)-c1ccccc1CO3
InChIInChI=1S/C18H14O5/c1-20-11-7-13(21-2)16-14(8-11)23-18(19)15-12-6-4-3-5-10(12)9-22-17(15)16/h3-8H,9H2,1-2H3
InChIKeyPJVZCOYTCMGTQC-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.37
Rot. Bonds2

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

2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one (PubChem CID 15552556) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one.

Molecular Properties

Compound Name2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one
PubChem CID15552556
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one
SMILESCOc1cc(OC)c2c3c(c(=O)oc2c1)-c1ccccc1CO3
InChIInChI=1S/C18H14O5/c1-20-11-7-13(21-2)16-14(8-11)23-18(19)15-12-6-4-3-5-10(12)9-22-17(15)16/h3-8H,9H2,1-2H3
InChIKeyPJVZCOYTCMGTQC-UHFFFAOYSA-N
XLogP3.37
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one?
The IUPAC name of 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one (CID 15552556) is 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one.
What is the SMILES notation for 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one?
The canonical SMILES for 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one is COc1cc(OC)c2c3c(c(=O)oc2c1)-c1ccccc1CO3.
What is the InChIKey of 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one?
The InChIKey is PJVZCOYTCMGTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-20-11-7-13(21-2)16-14(8-11)23-18(19)15-12-6-4-3-5-10(12)9-22-17(15)16/h3-8H,9H2,1-2H3.
What are the key properties of 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one?
2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one has a molecular weight of 310.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one is sourced from PubChem (CID 15552556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).