3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one

C18H18O2 — CID 121005754

IUPAC3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one
SMILESCc1ccc2c(c1C)C(=O)OC2(C)Cc1ccccc1
InChIInChI=1S/C18H18O2/c1-12-9-10-15-16(13(12)2)17(19)20-18(15,3)11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyQWGMCSWUOWLWIB-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.93
Rot. Bonds2

About 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one

3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one (PubChem CID 121005754) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one
PubChem CID121005754
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one
SMILESCc1ccc2c(c1C)C(=O)OC2(C)Cc1ccccc1
InChIInChI=1S/C18H18O2/c1-12-9-10-15-16(13(12)2)17(19)20-18(15,3)11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyQWGMCSWUOWLWIB-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 132933679
5-benzyl-5-methyl-4-oxofuran-2-carboxylic acid
CID 117000037
(5S)-4-amino-5-benzyl-5-methyl-3-phenylmethoxyfuran-2-one
CID 11404091
1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
CID 141419517
5-benzyl-5-methyl-3-phenyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 13045960
3-benzyl-3-methoxy-2-benzofuran-1-one
CID 12637272
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
2-benzyl-2,6-dimethyloxane-3,4-dione
CID 123758723
5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one
CID 10490799
3,3-dimethyl-7-phenylmethoxy-2-benzofuran-1-one
CID 15261919
(6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one
CID 42586488
4,4-dibenzyl-3,3-difluorooxetan-2-one
CID 10039731

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one?
The IUPAC name of 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one (CID 121005754) is 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one.
What is the SMILES notation for 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one?
The canonical SMILES for 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one is Cc1ccc2c(c1C)C(=O)OC2(C)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one?
The InChIKey is QWGMCSWUOWLWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-12-9-10-15-16(13(12)2)17(19)20-18(15,3)11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3.
What are the key properties of 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one?
3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one has a molecular weight of 266.34 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one is sourced from PubChem (CID 121005754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).