6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C15H16O4 — CID 76852784

IUPAC6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(O)C(O)CC12
InChIInChI=1S/C15H16O4/c16-12-6-10-14(7-13(12)17)19-8-11(15(10)18)9-4-2-1-3-5-9/h1-5,8,10,12-14,16-17H,6-7H2
InChIKeyIURHWQXOWIQZIX-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.13
Rot. Bonds1

About 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 76852784) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID76852784
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(O)C(O)CC12
InChIInChI=1S/C15H16O4/c16-12-6-10-14(7-13(12)17)19-8-11(15(10)18)9-4-2-1-3-5-9/h1-5,8,10,12-14,16-17H,6-7H2
InChIKeyIURHWQXOWIQZIX-UHFFFAOYSA-N
XLogP1.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 76852784) is 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2)=COC2CC(O)C(O)CC12.
What is the InChIKey of 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is IURHWQXOWIQZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c16-12-6-10-14(7-13(12)17)19-8-11(15(10)18)9-4-2-1-3-5-9/h1-5,8,10,12-14,16-17H,6-7H2.
What are the key properties of 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 260.29 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 76852784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).