[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate

C24H26O7 — CID 139590290

IUPAC[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate
SMILESC/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc2c(c(O)c1C)C(=O)O[C@@]2(C)CC
InChIInChI=1S/C24H26O7/c1-7-11(3)14-9-16(25)12(4)20(26)18(14)22(28)30-17-10-15-19(21(27)13(17)5)23(29)31-24(15,6)8-2/h7,9-10,25-27H,8H2,1-6H3/b11-7+/t24-/m0/s1
InChIKeyDAFJHRXBVKKWQR-IWXKUNQBSA-N
MW426.47 g/mol
LogP4.86
Rot. Bonds4

About [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate

[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate (PubChem CID 139590290) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate
PubChem CID139590290
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate
SMILESC/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc2c(c(O)c1C)C(=O)O[C@@]2(C)CC
InChIInChI=1S/C24H26O7/c1-7-11(3)14-9-16(25)12(4)20(26)18(14)22(28)30-17-10-15-19(21(27)13(17)5)23(29)31-24(15,6)8-2/h7,9-10,25-27H,8H2,1-6H3/b11-7+/t24-/m0/s1
InChIKeyDAFJHRXBVKKWQR-IWXKUNQBSA-N
XLogP4.86
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate?
The IUPAC name of [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate (CID 139590290) is [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate.
What is the SMILES notation for [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate?
The canonical SMILES for [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate is C/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc2c(c(O)c1C)C(=O)O[C@@]2(C)CC.
What is the InChIKey of [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate?
The InChIKey is DAFJHRXBVKKWQR-IWXKUNQBSA-N. The full InChI is InChI=1S/C24H26O7/c1-7-11(3)14-9-16(25)12(4)20(26)18(14)22(28)30-17-10-15-19(21(27)13(17)5)23(29)31-24(15,6)8-2/h7,9-10,25-27H,8H2,1-6H3/b11-7+/t24-/m0/s1.
What are the key properties of [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate?
[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate has a molecular weight of 426.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate is sourced from PubChem (CID 139590290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).