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

C21H30O6 — CID 127049680

IUPAC(2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
SMILESCC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(O)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C21H30O6/c1-11(2)7-8-13-17(23)16(14(22)9-12(3)4)18(24)21(26)10-15(20(5,6)25)27-19(13)21/h7,12,15,23,25-26H,8-10H2,1-6H3/t15-,21-/m1/s1
InChIKeyDXPAMBUYLZRLIJ-QVKFZJNVSA-N
MW378.47 g/mol
LogP2.90
Rot. Bonds6

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

(2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one (PubChem CID 127049680) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
PubChem CID127049680
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
SMILESCC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(O)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C21H30O6/c1-11(2)7-8-13-17(23)16(14(22)9-12(3)4)18(24)21(26)10-15(20(5,6)25)27-19(13)21/h7,12,15,23,25-26H,8-10H2,1-6H3/t15-,21-/m1/s1
InChIKeyDXPAMBUYLZRLIJ-QVKFZJNVSA-N
XLogP2.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.90
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'}

Analyze (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The IUPAC name of (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one (CID 127049680) is (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one.
What is the SMILES notation for (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The canonical SMILES for (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one is CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(O)C(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The InChIKey is DXPAMBUYLZRLIJ-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H30O6/c1-11(2)7-8-13-17(23)16(14(22)9-12(3)4)18(24)21(26)10-15(20(5,6)25)27-19(13)21/h7,12,15,23,25-26H,8-10H2,1-6H3/t15-,21-/m1/s1.
What are the key properties of (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
(2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one has a molecular weight of 378.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS)-3a,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 127049680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).