(2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione

C27H40O6 — CID 56675815

IUPAC(2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
SMILESCCC(C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O
InChIInChI=1S/C27H40O6/c1-9-18(5)21(28)20-22(29)26(8,32)24(30)27(14-13-17(4)12-10-11-16(2)3)15-19(25(6,7)31)33-23(20)27/h11,13,18-19,31-32H,9-10,12,14-15H2,1-8H3/b17-13+/t18?,19-,26+,27-/m0/s1
InChIKeyDTEYYPBVTTXAMS-HWVPYECMSA-N
MW460.61 g/mol
LogP4.39
Rot. Bonds9

About (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione

(2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione (PubChem CID 56675815) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione.

Molecular Properties

Compound Name(2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
PubChem CID56675815
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
SMILESCCC(C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O
InChIInChI=1S/C27H40O6/c1-9-18(5)21(28)20-22(29)26(8,32)24(30)27(14-13-17(4)12-10-11-16(2)3)15-19(25(6,7)31)33-23(20)27/h11,13,18-19,31-32H,9-10,12,14-15H2,1-8H3/b17-13+/t18?,19-,26+,27-/m0/s1
InChIKeyDTEYYPBVTTXAMS-HWVPYECMSA-N
XLogP4.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione?
The IUPAC name of (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione (CID 56675815) is (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione.
What is the SMILES notation for (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione?
The canonical SMILES for (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione is CCC(C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O.
What is the InChIKey of (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione?
The InChIKey is DTEYYPBVTTXAMS-HWVPYECMSA-N. The full InChI is InChI=1S/C27H40O6/c1-9-18(5)21(28)20-22(29)26(8,32)24(30)27(14-13-17(4)12-10-11-16(2)3)15-19(25(6,7)31)33-23(20)27/h11,13,18-19,31-32H,9-10,12,14-15H2,1-8H3/b17-13+/t18?,19-,26+,27-/m0/s1.
What are the key properties of (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione?
(2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione has a molecular weight of 460.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5S)-3a-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4,6-dione is sourced from PubChem (CID 56675815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).