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

C20H20O7 — CID 132820031

IUPAC[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate
SMILESCC[C@]1(C)OC(=O)c2c1cc(OC(=O)c1c(C)cc(O)cc1O)c(C)c2O
InChIInChI=1S/C20H20O7/c1-5-20(4)12-8-14(10(3)17(23)16(12)19(25)27-20)26-18(24)15-9(2)6-11(21)7-13(15)22/h6-8,21-23H,5H2,1-4H3/t20-/m0/s1
InChIKeyGZOHFFLUJQDNFV-FQEVSTJZSA-N
MW372.37 g/mol
LogP3.44
Rot. Bonds3

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

[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate (PubChem CID 132820031) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate
PubChem CID132820031
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate
SMILESCC[C@]1(C)OC(=O)c2c1cc(OC(=O)c1c(C)cc(O)cc1O)c(C)c2O
InChIInChI=1S/C20H20O7/c1-5-20(4)12-8-14(10(3)17(23)16(12)19(25)27-20)26-18(24)15-9(2)6-11(21)7-13(15)22/h6-8,21-23H,5H2,1-4H3/t20-/m0/s1
InChIKeyGZOHFFLUJQDNFV-FQEVSTJZSA-N
XLogP3.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.44
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] 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate (CID 132820031) is [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate is CC[C@]1(C)OC(=O)c2c1cc(OC(=O)c1c(C)cc(O)cc1O)c(C)c2O.
What is the InChIKey of [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is GZOHFFLUJQDNFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20O7/c1-5-20(4)12-8-14(10(3)17(23)16(12)19(25)27-20)26-18(24)15-9(2)6-11(21)7-13(15)22/h6-8,21-23H,5H2,1-4H3/t20-/m0/s1.
What are the key properties of [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate?
[(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 372.37 g/mol, XLogP of 3.44, 3 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] 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 132820031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).