(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one

C19H26O4 — CID 67880825

IUPAC(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one
SMILESCc1cc(C)c(C(C)[C@@H]2C[C@@H](O)CC(=O)O2)c2c1CC(C)(C)O2
InChIInChI=1S/C19H26O4/c1-10-6-11(2)17(18-14(10)9-19(4,5)23-18)12(3)15-7-13(20)8-16(21)22-15/h6,12-13,15,20H,7-9H2,1-5H3/t12?,13-,15+/m1/s1
InChIKeyAUTKOFYOBSLOBC-RLSDIYDTSA-N
MW318.41 g/mol
LogP3.19
Rot. Bonds2

About (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one

(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one (PubChem CID 67880825) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one
PubChem CID67880825
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one
SMILESCc1cc(C)c(C(C)[C@@H]2C[C@@H](O)CC(=O)O2)c2c1CC(C)(C)O2
InChIInChI=1S/C19H26O4/c1-10-6-11(2)17(18-14(10)9-19(4,5)23-18)12(3)15-7-13(20)8-16(21)22-15/h6,12-13,15,20H,7-9H2,1-5H3/t12?,13-,15+/m1/s1
InChIKeyAUTKOFYOBSLOBC-RLSDIYDTSA-N
XLogP3.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one?
The IUPAC name of (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one (CID 67880825) is (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one.
What is the SMILES notation for (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one?
The canonical SMILES for (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one is Cc1cc(C)c(C(C)[C@@H]2C[C@@H](O)CC(=O)O2)c2c1CC(C)(C)O2.
What is the InChIKey of (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one?
The InChIKey is AUTKOFYOBSLOBC-RLSDIYDTSA-N. The full InChI is InChI=1S/C19H26O4/c1-10-6-11(2)17(18-14(10)9-19(4,5)23-18)12(3)15-7-13(20)8-16(21)22-15/h6,12-13,15,20H,7-9H2,1-5H3/t12?,13-,15+/m1/s1.
What are the key properties of (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one?
(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one has a molecular weight of 318.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)ethyl]oxan-2-one is sourced from PubChem (CID 67880825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).