4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one

C21H18O4 — CID 155569684

IUPAC4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
SMILESCC1(O)CC(C2=C/C=C\C=C/C=C\2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C21H18O4/c1-21(23)13-16(14-9-5-3-2-4-6-10-14)18-19(25-21)15-11-7-8-12-17(15)24-20(18)22/h2-12,16,23H,13H2,1H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,14-9+,14-10+
InChIKeyLMJHSJCEICXGOL-UZDYRDJKSA-N
MW334.37 g/mol
LogP3.98
Rot. Bonds1

About 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one

4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one (PubChem CID 155569684) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
PubChem CID155569684
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
SMILESCC1(O)CC(C2=C/C=C\C=C/C=C\2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C21H18O4/c1-21(23)13-16(14-9-5-3-2-4-6-10-14)18-19(25-21)15-11-7-8-12-17(15)24-20(18)22/h2-12,16,23H,13H2,1H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,14-9+,14-10+
InChIKeyLMJHSJCEICXGOL-UZDYRDJKSA-N
XLogP3.98
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one?
The IUPAC name of 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one (CID 155569684) is 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one?
The canonical SMILES for 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one is CC1(O)CC(C2=C/C=C\C=C/C=C\2)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one?
The InChIKey is LMJHSJCEICXGOL-UZDYRDJKSA-N. The full InChI is InChI=1S/C21H18O4/c1-21(23)13-16(14-9-5-3-2-4-6-10-14)18-19(25-21)15-11-7-8-12-17(15)24-20(18)22/h2-12,16,23H,13H2,1H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,14-9+,14-10+.
What are the key properties of 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one?
4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one has a molecular weight of 334.37 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclooctatetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 155569684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).