6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one

C26H38O5 — CID 11350917

IUPAC6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
SMILESCC(C)=CCC1=C2OC(C(C)(C)O)CC2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3
InChIKeyUFNSPVPZCKZBHN-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.51
Rot. Bonds8

About 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one

6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one (PubChem CID 11350917) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
PubChem CID11350917
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
SMILESCC(C)=CCC1=C2OC(C(C)(C)O)CC2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3
InChIKeyUFNSPVPZCKZBHN-UHFFFAOYSA-N
XLogP5.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The IUPAC name of 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one (CID 11350917) is 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The canonical SMILES for 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one is CC(C)=CCC1=C2OC(C(C)(C)O)CC2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The InChIKey is UFNSPVPZCKZBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3.
What are the key properties of 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one has a molecular weight of 430.59 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 11350917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).