(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one

C13H14O5 — CID 928822

IUPAC(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2CC(C)=O
InChIInChI=1S/C13H14O5/c1-7(14)6-10-8-4-5-9(16-2)12(17-3)11(8)13(15)18-10/h4-5,10H,6H2,1-3H3/t10-/m1/s1
InChIKeyJGEKUZOZKUYNLD-SNVBAGLBSA-N
MW250.25 g/mol
LogP1.89
Rot. Bonds4

About (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one

(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one (PubChem CID 928822) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
PubChem CID928822
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2CC(C)=O
InChIInChI=1S/C13H14O5/c1-7(14)6-10-8-4-5-9(16-2)12(17-3)11(8)13(15)18-10/h4-5,10H,6H2,1-3H3/t10-/m1/s1
InChIKeyJGEKUZOZKUYNLD-SNVBAGLBSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2837120
2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 41087886
3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3324812
3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095
(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 92907509
3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131567
4-[[2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzamide
CID 99987333
(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 919485
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
CID 7391963
2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
CID 91638281
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
CID 40918823

Frequently Asked Questions

What is the IUPAC name of (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one (CID 928822) is (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(C)=O.
What is the InChIKey of (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one?
The InChIKey is JGEKUZOZKUYNLD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14O5/c1-7(14)6-10-8-4-5-9(16-2)12(17-3)11(8)13(15)18-10/h4-5,10H,6H2,1-3H3/t10-/m1/s1.
What are the key properties of (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one?
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one has a molecular weight of 250.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 928822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).