[7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate

C21H28O6 — CID 22846005

IUPAC[7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C)c(CC[C@@H]2C[C@@H](O)CC(=O)O2)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C21H28O6/c1-11-16(7-6-15-8-14(23)9-18(24)26-15)20-17(10-21(4,5)27-20)12(2)19(11)25-13(3)22/h14-15,23H,6-10H2,1-5H3/t14-,15-/m1/s1
InChIKeyQIZJXKKXCWKOJR-HUUCEWRRSA-N
MW376.45 g/mol
LogP2.94
Rot. Bonds4

About [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate

[7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate (PubChem CID 22846005) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate
PubChem CID22846005
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C)c(CC[C@@H]2C[C@@H](O)CC(=O)O2)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C21H28O6/c1-11-16(7-6-15-8-14(23)9-18(24)26-15)20-17(10-21(4,5)27-20)12(2)19(11)25-13(3)22/h14-15,23H,6-10H2,1-5H3/t14-,15-/m1/s1
InChIKeyQIZJXKKXCWKOJR-HUUCEWRRSA-N
XLogP2.94
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate?
The IUPAC name of [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate (CID 22846005) is [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate?
The canonical SMILES for [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate is CC(=O)Oc1c(C)c(CC[C@@H]2C[C@@H](O)CC(=O)O2)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate?
The InChIKey is QIZJXKKXCWKOJR-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H28O6/c1-11-16(7-6-15-8-14(23)9-18(24)26-15)20-17(10-21(4,5)27-20)12(2)19(11)25-13(3)22/h14-15,23H,6-10H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate?
[7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate has a molecular weight of 376.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 22846005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).