4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

C20H28O6 — CID 101458574

IUPAC4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
SMILESCC(C)=CCC1(O)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C(C)(C)O)C2
InChIInChI=1S/C20H28O6/c1-10(2)7-8-20(25)17(23)14(15(21)11(3)4)16(22)12-9-13(19(5,6)24)26-18(12)20/h7,11,13,22,24-25H,8-9H2,1-6H3
InChIKeyVOGIVLZJWMDAJB-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.51
Rot. Bonds5

About 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one (PubChem CID 101458574) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one.

Molecular Properties

Compound Name4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
PubChem CID101458574
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
SMILESCC(C)=CCC1(O)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C(C)(C)O)C2
InChIInChI=1S/C20H28O6/c1-10(2)7-8-20(25)17(23)14(15(21)11(3)4)16(22)12-9-13(19(5,6)24)26-18(12)20/h7,11,13,22,24-25H,8-9H2,1-6H3
InChIKeyVOGIVLZJWMDAJB-UHFFFAOYSA-N
XLogP2.51
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The IUPAC name of 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one (CID 101458574) is 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one.
What is the SMILES notation for 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The canonical SMILES for 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one is CC(C)=CCC1(O)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C(C)(C)O)C2.
What is the InChIKey of 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The InChIKey is VOGIVLZJWMDAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-10(2)7-8-20(25)17(23)14(15(21)11(3)4)16(22)12-9-13(19(5,6)24)26-18(12)20/h7,11,13,22,24-25H,8-9H2,1-6H3.
What are the key properties of 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one has a molecular weight of 364.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one is sourced from PubChem (CID 101458574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).