(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate

C16H15NO7 — CID 123162157

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate
SMILESCC1c2ccc(O)cc2OC(=O)C1CC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H15NO7/c1-8-10-3-2-9(18)6-12(10)23-16(22)11(8)7-15(21)24-17-13(19)4-5-14(17)20/h2-6,8,11,18-20H,7H2,1H3
InChIKeyPPCOGJSXYOFPHW-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.29
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate (PubChem CID 123162157) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate
PubChem CID123162157
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate
SMILESCC1c2ccc(O)cc2OC(=O)C1CC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H15NO7/c1-8-10-3-2-9(18)6-12(10)23-16(22)11(8)7-15(21)24-17-13(19)4-5-14(17)20/h2-6,8,11,18-20H,7H2,1H3
InChIKeyPPCOGJSXYOFPHW-UHFFFAOYSA-N
XLogP1.29
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 90751476
3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one
CID 123142462
(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one
CID 170383320
3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-methylpropanamide
CID 163208966
3-ethyl-6-hydroxy-3,4-dihydrochromen-2-one
CID 130032866
(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate
CID 54124320
(2,5-dihydroxypyrrol-1-yl) 3-(4-hydroxyphenoxy)propanoate
CID 91318802
3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one
CID 165042832
7-hydroxy-2-oxo-3,4-dihydrochromene-4-carboxylic acid
CID 70676635
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 158789867
bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate
CID 91473077
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate (CID 123162157) is (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate is CC1c2ccc(O)cc2OC(=O)C1CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate?
The InChIKey is PPCOGJSXYOFPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c1-8-10-3-2-9(18)6-12(10)23-16(22)11(8)7-15(21)24-17-13(19)4-5-14(17)20/h2-6,8,11,18-20H,7H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate has a molecular weight of 333.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate is sourced from PubChem (CID 123162157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).