5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one

C22H18O7 — CID 102423082

IUPAC5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
SMILESO=C1CC(O)(Cc2cc(O)cc(=O)o2)Oc2cc(O)cc(Cc3ccccc3)c21
InChIInChI=1S/C22H18O7/c23-15-7-14(6-13-4-2-1-3-5-13)21-18(25)12-22(27,29-19(21)9-15)11-17-8-16(24)10-20(26)28-17/h1-5,7-10,23-24,27H,6,11-12H2
InChIKeyOKSPHEJCFNSAPF-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.54
Rot. Bonds4

About 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one

5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one (PubChem CID 102423082) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one.

Molecular Properties

Compound Name5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
PubChem CID102423082
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
SMILESO=C1CC(O)(Cc2cc(O)cc(=O)o2)Oc2cc(O)cc(Cc3ccccc3)c21
InChIInChI=1S/C22H18O7/c23-15-7-14(6-13-4-2-1-3-5-13)21-18(25)12-22(27,29-19(21)9-15)11-17-8-16(24)10-20(26)28-17/h1-5,7-10,23-24,27H,6,11-12H2
InChIKeyOKSPHEJCFNSAPF-UHFFFAOYSA-N
XLogP2.54
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102520719
2,7-dihydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-methyl-3H-chromen-4-one
CID 54715200
2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid
CID 162961282
2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
CID 10914018
2-(2-benzyl-4,6-dihydroxyphenyl)-6-methylpyran-4-one
CID 102423081
2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one
CID 154123600
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]pyran-2-one
CID 71424203
3-benzyl-5-chloro-7-hydroxychromen-4-one
CID 14254485
4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54689207
4-hydroxy-6-[(2S)-1-phenylbutan-2-yl]pyran-2-one
CID 129362698
6-benzyl-1,3-benzodioxol-5-ol
CID 14640212

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one?
The IUPAC name of 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one (CID 102423082) is 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one.
What is the SMILES notation for 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one?
The canonical SMILES for 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one is O=C1CC(O)(Cc2cc(O)cc(=O)o2)Oc2cc(O)cc(Cc3ccccc3)c21.
What is the InChIKey of 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one?
The InChIKey is OKSPHEJCFNSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7/c23-15-7-14(6-13-4-2-1-3-5-13)21-18(25)12-22(27,29-19(21)9-15)11-17-8-16(24)10-20(26)28-17/h1-5,7-10,23-24,27H,6,11-12H2.
What are the key properties of 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one?
5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one has a molecular weight of 394.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one is sourced from PubChem (CID 102423082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).