3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C22H26O5 — CID 3324812

IUPAC3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26O5/c1-25-16-4-3-15-17(27-21(24)19(15)20(16)26-2)8-18(23)22-9-12-5-13(10-22)7-14(6-12)11-22/h3-4,12-14,17H,5-11H2,1-2H3
InChIKeyPLTSXWJSGHXZAU-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.09
Rot. Bonds5

About 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3324812) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3324812
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26O5/c1-25-16-4-3-15-17(27-21(24)19(15)20(16)26-2)8-18(23)22-9-12-5-13(10-22)7-14(6-12)11-22/h3-4,12-14,17H,5-11H2,1-2H3
InChIKeyPLTSXWJSGHXZAU-UHFFFAOYSA-N
XLogP4.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095
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
(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
2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
CID 7391963
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
CID 40918823
2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
CID 91638281

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3324812) is 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is PLTSXWJSGHXZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-25-16-4-3-15-17(27-21(24)19(15)20(16)26-2)8-18(23)22-9-12-5-13(10-22)7-14(6-12)11-22/h3-4,12-14,17H,5-11H2,1-2H3.
What are the key properties of 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 370.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3324812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).