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

C16H13FO7 — CID 102520719

IUPAC5-(fluoromethyl)-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(CF)c21
InChIInChI=1S/C16H13FO7/c17-7-8-1-9(18)3-13-15(8)12(20)6-16(22,24-13)5-11-2-10(19)4-14(21)23-11/h1-4,18-19,22H,5-7H2
InChIKeyKDOMNTSFEUGKHN-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.42
Rot. Bonds3

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

5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one (PubChem CID 102520719) has the molecular formula C16H13FO7 and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one.

Molecular Properties

Compound Name5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
PubChem CID102520719
Molecular FormulaC16H13FO7
Molecular Weight336.27 g/mol
Exact Mass336.06
IUPAC Name5-(fluoromethyl)-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(CF)c21
InChIInChI=1S/C16H13FO7/c17-7-8-1-9(18)3-13-15(8)12(20)6-16(22,24-13)5-11-2-10(19)4-14(21)23-11/h1-4,18-19,22H,5-7H2
InChIKeyKDOMNTSFEUGKHN-UHFFFAOYSA-N
XLogP1.42
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102423082
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
(2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one
CID 59974507
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione
CID 131860326
3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
CID 135563709
6-[[2-(2,4-dihydroxy-6-methylbenzoyl)-3,5-dihydroxyphenyl]methyl]-4-hydroxypyran-2-one
CID 54715766
4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]pyran-2-one
CID 71424203
4-hydroxy-6-pentylpyran-2-one
CID 54686804
2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
CID 10914018

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one?
The IUPAC name of 5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one (CID 102520719) is 5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one.
What is the SMILES notation for 5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one?
The canonical SMILES for 5-(fluoromethyl)-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(CF)c21.
What is the InChIKey of 5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one?
The InChIKey is KDOMNTSFEUGKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO7/c17-7-8-1-9(18)3-13-15(8)12(20)6-16(22,24-13)5-11-2-10(19)4-14(21)23-11/h1-4,18-19,22H,5-7H2.
What are the key properties of 5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one?
5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one has a molecular weight of 336.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one is sourced from PubChem (CID 102520719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).