[(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate

C20H28O5 — CID 101244037

IUPAC[(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate
SMILESCC(C)=C/C=C1\OC2CC(C)=CC(=O)C2(O)C1(C)OC(=O)CC(C)C
InChIInChI=1S/C20H28O5/c1-12(2)7-8-16-19(6,25-18(22)9-13(3)4)20(23)15(21)10-14(5)11-17(20)24-16/h7-8,10,13,17,23H,9,11H2,1-6H3/b16-8-
InChIKeyATZUFKWHNMUCPO-PXNMLYILSA-N
MW348.44 g/mol
LogP3.23
Rot. Bonds4

About [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate

[(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate (PubChem CID 101244037) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate
PubChem CID101244037
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate
SMILESCC(C)=C/C=C1\OC2CC(C)=CC(=O)C2(O)C1(C)OC(=O)CC(C)C
InChIInChI=1S/C20H28O5/c1-12(2)7-8-16-19(6,25-18(22)9-13(3)4)20(23)15(21)10-14(5)11-17(20)24-16/h7-8,10,13,17,23H,9,11H2,1-6H3/b16-8-
InChIKeyATZUFKWHNMUCPO-PXNMLYILSA-N
XLogP3.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate?
The IUPAC name of [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate (CID 101244037) is [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate is CC(C)=C/C=C1\OC2CC(C)=CC(=O)C2(O)C1(C)OC(=O)CC(C)C.
What is the InChIKey of [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate?
The InChIKey is ATZUFKWHNMUCPO-PXNMLYILSA-N. The full InChI is InChI=1S/C20H28O5/c1-12(2)7-8-16-19(6,25-18(22)9-13(3)4)20(23)15(21)10-14(5)11-17(20)24-16/h7-8,10,13,17,23H,9,11H2,1-6H3/b16-8-.
What are the key properties of [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate?
[(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3a-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-4-oxo-7,7a-dihydro-1-benzofuran-3-yl] 3-methylbutanoate is sourced from PubChem (CID 101244037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).