1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one

C16H10O7 — CID 5281813

IUPAC1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
SMILESCOc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIInChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
InChIKeyXQDCKJKKMFWXGB-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.82
Rot. Bonds1

About 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one

1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 5281813) has the molecular formula C16H10O7 and a molecular weight of 314.25 g/mol. Its IUPAC name is 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID5281813
Molecular FormulaC16H10O7
Molecular Weight314.25 g/mol
Exact Mass314.04
IUPAC Name1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
SMILESCOc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIInChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
InChIKeyXQDCKJKKMFWXGB-UHFFFAOYSA-N
XLogP2.82
TPSA113.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one (CID 5281813) is 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one is COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21.
What is the InChIKey of 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is XQDCKJKKMFWXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3.
What are the key properties of 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one?
1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 314.25 g/mol, XLogP of 2.82, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 5281813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).