7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one

C13H14O5 — CID 139591650

IUPAC7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one
SMILESCc1cc(O)c(O)c2oc(C[C@H](C)O)cc(=O)c12
InChIInChI=1S/C13H14O5/c1-6-3-10(16)12(17)13-11(6)9(15)5-8(18-13)4-7(2)14/h3,5,7,14,16-17H,4H2,1-2H3/t7-/m0/s1
InChIKeyWTBXKSIEZUHVJB-ZETCQYMHSA-N
MW250.25 g/mol
LogP1.44
Rot. Bonds2

About 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one

7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one (PubChem CID 139591650) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one.

Molecular Properties

Compound Name7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one
PubChem CID139591650
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one
SMILESCc1cc(O)c(O)c2oc(C[C@H](C)O)cc(=O)c12
InChIInChI=1S/C13H14O5/c1-6-3-10(16)12(17)13-11(6)9(15)5-8(18-13)4-7(2)14/h3,5,7,14,16-17H,4H2,1-2H3/t7-/m0/s1
InChIKeyWTBXKSIEZUHVJB-ZETCQYMHSA-N
XLogP1.44
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-8-[(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163021138
7-hydroxy-2-(2-hydroxypropyl)-5-methyl-8-[4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]chromen-4-one;7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 158622930
methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate
CID 139591334
7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one
CID 139584070
3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol
CID 117406451
5-(2-hydroxypropyl)benzene-1,2,3-triol
CID 141358903
methanol;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 175293628
3-[(2S)-2-hydroxypropyl]isochromen-1-one
CID 25058370
1-(7-ethoxy-1-benzofuran-2-yl)propan-2-ol
CID 82264246
copper;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 67661716
5-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278410
7-hydroxy-8-[5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methyl-2-(2-oxopropyl)chromen-4-one
CID 163080658

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one?
The IUPAC name of 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one (CID 139591650) is 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one.
What is the SMILES notation for 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one?
The canonical SMILES for 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one is Cc1cc(O)c(O)c2oc(C[C@H](C)O)cc(=O)c12.
What is the InChIKey of 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one?
The InChIKey is WTBXKSIEZUHVJB-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14O5/c1-6-3-10(16)12(17)13-11(6)9(15)5-8(18-13)4-7(2)14/h3,5,7,14,16-17H,4H2,1-2H3/t7-/m0/s1.
What are the key properties of 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one?
7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one has a molecular weight of 250.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one is sourced from PubChem (CID 139591650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).