2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate

C9H12O5 — CID 140998893

IUPAC2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate
SMILESO.O=C(c1ccccc1O)C(O)CO
InChIInChI=1S/C9H10O4.H2O/c10-5-8(12)9(13)6-3-1-2-4-7(6)11;/h1-4,8,10-12H,5H2;1H2
InChIKeyFPYRJOCOHQMYME-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.90
Rot. Bonds3

About 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate

2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate (PubChem CID 140998893) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate.

Molecular Properties

Compound Name2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate
PubChem CID140998893
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate
SMILESO.O=C(c1ccccc1O)C(O)CO
InChIInChI=1S/C9H10O4.H2O/c10-5-8(12)9(13)6-3-1-2-4-7(6)11;/h1-4,8,10-12H,5H2;1H2
InChIKeyFPYRJOCOHQMYME-UHFFFAOYSA-N
XLogP-0.90
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one;hydrate
CID 141050076
3-hydroxy-1-(2-hydroxyphenyl)-2-phenylpropan-1-one
CID 175475394
2,3-dihydroxy-1-(2-hydroxy-3-methoxyphenyl)propan-1-one
CID 141355227
1-(2,3-diamino-4-hydroxyphenyl)-2,3-dihydroxypropan-1-one
CID 141050077
2-hydroxy-1,2-bis(2-hydroxyphenyl)ethanone
CID 15792827
2,3-dihydroxy-1-phenylpropan-1-one;terephthalic acid
CID 160588894
1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
1-(2,6-diaminophenyl)-2,3-dihydroxypropan-1-one;hydrate
CID 141095298
chlorobenzene;2,3-dihydroxypropanoic acid
CID 157209951
(2S)-2-amino-3-hydroxypropanoic acid;2-hydroxybenzoic acid
CID 157145146
2-amino-3-hydroxypropanoic acid;2-hydroxybenzoic acid
CID 70187376
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate?
The IUPAC name of 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate (CID 140998893) is 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate.
What is the SMILES notation for 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate?
The canonical SMILES for 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate is O.O=C(c1ccccc1O)C(O)CO.
What is the InChIKey of 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate?
The InChIKey is FPYRJOCOHQMYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.H2O/c10-5-8(12)9(13)6-3-1-2-4-7(6)11;/h1-4,8,10-12H,5H2;1H2.
What are the key properties of 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate?
2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate has a molecular weight of 200.19 g/mol, XLogP of -0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-(2-hydroxyphenyl)propan-1-one;hydrate is sourced from PubChem (CID 140998893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).