3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

C16H20O5 — CID 11277769

IUPAC3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=C(CC2OC(=O)C3=C2CCCC3)C(=O)OC(C)(C)O1
InChIInChI=1S/C16H20O5/c1-9-12(15(18)21-16(2,3)20-9)8-13-10-6-4-5-7-11(10)14(17)19-13/h13H,4-8H2,1-3H3
InChIKeyBOMCJDDJFLXJFP-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.76
Rot. Bonds2

About 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 11277769) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID11277769
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=C(CC2OC(=O)C3=C2CCCC3)C(=O)OC(C)(C)O1
InChIInChI=1S/C16H20O5/c1-9-12(15(18)21-16(2,3)20-9)8-13-10-6-4-5-7-11(10)14(17)19-13/h13H,4-8H2,1-3H3
InChIKeyBOMCJDDJFLXJFP-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
2-Methyl-3-carboethoxy-1,6-dioxaspiro[4,4]non-2-ene
CID 13101433
1,4-Dioxaspiro[4.5]dec-7-ene-7-carboxylic acid, 8-(2-methoxycarbonylethyl)-, methyl ester
CID 559925
Ethyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 14377556
ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate
CID 15175274
2-Butyl-4-carbethoxy-5-methyl-2,3-dihydrofuran
CID 11052969
Methyl 2-butyl-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 14895394
Methyl 5-methyl-2-propyl-2,3-dihydrofuran-4-carboxylate
CID 20191521
Methyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 70907417
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate
CID 118358923
5-[2-(Cyclopenten-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10518042
5-[[2-(Cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10613715

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (CID 11277769) is 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is CC1=C(CC2OC(=O)C3=C2CCCC3)C(=O)OC(C)(C)O1.
What is the InChIKey of 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is BOMCJDDJFLXJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-12(15(18)21-16(2,3)20-9)8-13-10-6-4-5-7-11(10)14(17)19-13/h13H,4-8H2,1-3H3.
What are the key properties of 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 292.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11277769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).