2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide

C20H23NO7 — CID 12806480

IUPAC2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide
SMILESCC(C)CC(NC(=O)C(O)C1C=CC(=O)O1)C1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C20H23NO7/c1-10(2)8-12(21-19(25)18(24)14-6-7-16(23)27-14)15-9-11-4-3-5-13(22)17(11)20(26)28-15/h3-7,10,12,14-15,18,22,24H,8-9H2,1-2H3,(H,21,25)
InChIKeyMXZNZZJLGOWQFM-UHFFFAOYSA-N
MW389.40 g/mol
LogP0.85
Rot. Bonds6

About 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide

2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide (PubChem CID 12806480) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide.

Molecular Properties

Compound Name2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide
PubChem CID12806480
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide
SMILESCC(C)CC(NC(=O)C(O)C1C=CC(=O)O1)C1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C20H23NO7/c1-10(2)8-12(21-19(25)18(24)14-6-7-16(23)27-14)15-9-11-4-3-5-13(22)17(11)20(26)28-15/h3-7,10,12,14-15,18,22,24H,8-9H2,1-2H3,(H,21,25)
InChIKeyMXZNZZJLGOWQFM-UHFFFAOYSA-N
XLogP0.85
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide?
The IUPAC name of 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide (CID 12806480) is 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide.
What is the SMILES notation for 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide?
The canonical SMILES for 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide is CC(C)CC(NC(=O)C(O)C1C=CC(=O)O1)C1Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide?
The InChIKey is MXZNZZJLGOWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-10(2)8-12(21-19(25)18(24)14-6-7-16(23)27-14)15-9-11-4-3-5-13(22)17(11)20(26)28-15/h3-7,10,12,14-15,18,22,24H,8-9H2,1-2H3,(H,21,25).
What are the key properties of 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide?
2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide has a molecular weight of 389.40 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxo-2H-furan-2-yl)acetamide is sourced from PubChem (CID 12806480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).