(2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one

C16H24O3 — CID 56595624

IUPAC(2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one
SMILESCC(C)=CCC1=C[C@@H]2O[C@@H](C(C)(C)O)C[C@H]2CC1=O
InChIInChI=1S/C16H24O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h5,8,12,14-15,18H,6-7,9H2,1-4H3/t12-,14+,15-/m1/s1
InChIKeyHNJIEOWISAFAKD-VHDGCEQUSA-N
MW264.36 g/mol
LogP2.79
Rot. Bonds3

About (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one

(2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one (PubChem CID 56595624) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one
PubChem CID56595624
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one
SMILESCC(C)=CCC1=C[C@@H]2O[C@@H](C(C)(C)O)C[C@H]2CC1=O
InChIInChI=1S/C16H24O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h5,8,12,14-15,18H,6-7,9H2,1-4H3/t12-,14+,15-/m1/s1
InChIKeyHNJIEOWISAFAKD-VHDGCEQUSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one?
The IUPAC name of (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one (CID 56595624) is (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one.
What is the SMILES notation for (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one?
The canonical SMILES for (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one is CC(C)=CCC1=C[C@@H]2O[C@@H](C(C)(C)O)C[C@H]2CC1=O.
What is the InChIKey of (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one?
The InChIKey is HNJIEOWISAFAKD-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h5,8,12,14-15,18H,6-7,9H2,1-4H3/t12-,14+,15-/m1/s1.
What are the key properties of (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one?
(2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one has a molecular weight of 264.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one is sourced from PubChem (CID 56595624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).