[(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate

C23H28O6 — CID 164619114

IUPAC[(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)C(Cc3ccc(O)cc3)=C2[C@@H]1O
InChIInChI=1S/C23H28O6/c1-13(5-4-10-28-15(3)24)20-14(2)11-19-21(22(20)26)18(23(27)29-19)12-16-6-8-17(25)9-7-16/h6-9,13,19,22,25-26H,4-5,10-12H2,1-3H3/t13-,19+,22+/m0/s1
InChIKeyXOVTYDVGHHLREV-NCNFXNTHSA-N
MW400.47 g/mol
LogP3.22
Rot. Bonds7

About [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate

[(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 164619114) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate
PubChem CID164619114
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)C(Cc3ccc(O)cc3)=C2[C@@H]1O
InChIInChI=1S/C23H28O6/c1-13(5-4-10-28-15(3)24)20-14(2)11-19-21(22(20)26)18(23(27)29-19)12-16-6-8-17(25)9-7-16/h6-9,13,19,22,25-26H,4-5,10-12H2,1-3H3/t13-,19+,22+/m0/s1
InChIKeyXOVTYDVGHHLREV-NCNFXNTHSA-N
XLogP3.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate (CID 164619114) is [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate is CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)C(Cc3ccc(O)cc3)=C2[C@@H]1O.
What is the InChIKey of [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is XOVTYDVGHHLREV-NCNFXNTHSA-N. The full InChI is InChI=1S/C23H28O6/c1-13(5-4-10-28-15(3)24)20-14(2)11-19-21(22(20)26)18(23(27)29-19)12-16-6-8-17(25)9-7-16/h6-9,13,19,22,25-26H,4-5,10-12H2,1-3H3/t13-,19+,22+/m0/s1.
What are the key properties of [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate?
[(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate has a molecular weight of 400.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4R,7aR)-4-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2-oxo-7,7a-dihydro-4H-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 164619114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).