1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one

C20H22O5 — CID 162903342

IUPAC1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one
SMILESCCCC(=O)c1c(O)ccc([C@@H]2C[C@H](C)Oc3cccc(O)c32)c1O
InChIInChI=1S/C20H22O5/c1-3-5-14(21)19-16(23)9-8-12(20(19)24)13-10-11(2)25-17-7-4-6-15(22)18(13)17/h4,6-9,11,13,22-24H,3,5,10H2,1-2H3/t11-,13-/m0/s1
InChIKeyIJAFYCQHLNAYDS-AAEUAGOBSA-N
MW342.39 g/mol
LogP4.09
Rot. Bonds4

About 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one

1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one (PubChem CID 162903342) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one
PubChem CID162903342
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one
SMILESCCCC(=O)c1c(O)ccc([C@@H]2C[C@H](C)Oc3cccc(O)c32)c1O
InChIInChI=1S/C20H22O5/c1-3-5-14(21)19-16(23)9-8-12(20(19)24)13-10-11(2)25-17-7-4-6-15(22)18(13)17/h4,6-9,11,13,22-24H,3,5,10H2,1-2H3/t11-,13-/m0/s1
InChIKeyIJAFYCQHLNAYDS-AAEUAGOBSA-N
XLogP4.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one?
The IUPAC name of 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one (CID 162903342) is 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one.
What is the SMILES notation for 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one?
The canonical SMILES for 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one is CCCC(=O)c1c(O)ccc([C@@H]2C[C@H](C)Oc3cccc(O)c32)c1O.
What is the InChIKey of 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one?
The InChIKey is IJAFYCQHLNAYDS-AAEUAGOBSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-5-14(21)19-16(23)9-8-12(20(19)24)13-10-11(2)25-17-7-4-6-15(22)18(13)17/h4,6-9,11,13,22-24H,3,5,10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one?
1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one has a molecular weight of 342.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dihydroxy-3-[(2S,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one is sourced from PubChem (CID 162903342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).