3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one

C25H24O5 — CID 5492092

IUPAC3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)c(CC=C(C)C)c3oc21
InChIInChI=1S/C25H24O5/c1-13(2)5-7-15-11-18-21(12-20(15)27)29-25(28)22-17-9-10-19(26)16(8-6-14(3)4)23(17)30-24(18)22/h5-6,9-12,26-27H,7-8H2,1-4H3
InChIKeyVKQDWKDFIFTOSW-UHFFFAOYSA-N
MW404.46 g/mol
LogP6.12
Rot. Bonds4

About 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one

3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 5492092) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID5492092
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)c(CC=C(C)C)c3oc21
InChIInChI=1S/C25H24O5/c1-13(2)5-7-15-11-18-21(12-20(15)27)29-25(28)22-17-9-10-19(26)16(8-6-14(3)4)23(17)30-24(18)22/h5-6,9-12,26-27H,7-8H2,1-4H3
InChIKeyVKQDWKDFIFTOSW-UHFFFAOYSA-N
XLogP6.12
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one (CID 5492092) is 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one is CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)c(CC=C(C)C)c3oc21.
What is the InChIKey of 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is VKQDWKDFIFTOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-13(2)5-7-15-11-18-21(12-20(15)27)29-25(28)22-17-9-10-19(26)16(8-6-14(3)4)23(17)30-24(18)22/h5-6,9-12,26-27H,7-8H2,1-4H3.
What are the key properties of 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one?
3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 404.46 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 5492092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).