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

C11H12O5 — CID 692411

IUPAC(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2OC
InChIInChI=1S/C11H12O5/c1-13-7-5-4-6-8(9(7)14-2)10(12)16-11(6)15-3/h4-5,11H,1-3H3/t11-/m1/s1
InChIKeyLQKGJNWATGCZSR-LLVKDONJSA-N
MW224.21 g/mol
LogP1.52
Rot. Bonds3

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

(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one (PubChem CID 692411) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
PubChem CID692411
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2OC
InChIInChI=1S/C11H12O5/c1-13-7-5-4-6-8(9(7)14-2)10(12)16-11(6)15-3/h4-5,11H,1-3H3/t11-/m1/s1
InChIKeyLQKGJNWATGCZSR-LLVKDONJSA-N
XLogP1.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057012
(3R)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057011
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
CID 40920868
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003
(3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one
CID 7038493
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3872711

Frequently Asked Questions

What is the IUPAC name of (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one (CID 692411) is (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@H]2OC.
What is the InChIKey of (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one?
The InChIKey is LQKGJNWATGCZSR-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12O5/c1-13-7-5-4-6-8(9(7)14-2)10(12)16-11(6)15-3/h4-5,11H,1-3H3/t11-/m1/s1.
What are the key properties of (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one?
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one has a molecular weight of 224.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 692411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).