(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one

C26H32O5 — CID 67926480

IUPAC(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one
SMILESCc1c2c(c(C(C)[C@@H]3C[C@@H](O)CC(=O)O3)c(C)c1OCc1ccccc1)OC(C)(C)C2
InChIInChI=1S/C26H32O5/c1-15-20-13-26(4,5)31-25(20)23(16(2)21-11-19(27)12-22(28)30-21)17(3)24(15)29-14-18-9-7-6-8-10-18/h6-10,16,19,21,27H,11-14H2,1-5H3/t16?,19-,21+/m1/s1
InChIKeyGUUKKYIEYPSBGJ-MDFYDDKXSA-N
MW424.54 g/mol
LogP4.77
Rot. Bonds5

About (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one

(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one (PubChem CID 67926480) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one
PubChem CID67926480
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one
SMILESCc1c2c(c(C(C)[C@@H]3C[C@@H](O)CC(=O)O3)c(C)c1OCc1ccccc1)OC(C)(C)C2
InChIInChI=1S/C26H32O5/c1-15-20-13-26(4,5)31-25(20)23(16(2)21-11-19(27)12-22(28)30-21)17(3)24(15)29-14-18-9-7-6-8-10-18/h6-10,16,19,21,27H,11-14H2,1-5H3/t16?,19-,21+/m1/s1
InChIKeyGUUKKYIEYPSBGJ-MDFYDDKXSA-N
XLogP4.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one?
The IUPAC name of (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one (CID 67926480) is (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-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-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one?
The canonical SMILES for (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one is Cc1c2c(c(C(C)[C@@H]3C[C@@H](O)CC(=O)O3)c(C)c1OCc1ccccc1)OC(C)(C)C2.
What is the InChIKey of (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one?
The InChIKey is GUUKKYIEYPSBGJ-MDFYDDKXSA-N. The full InChI is InChI=1S/C26H32O5/c1-15-20-13-26(4,5)31-25(20)23(16(2)21-11-19(27)12-22(28)30-21)17(3)24(15)29-14-18-9-7-6-8-10-18/h6-10,16,19,21,27H,11-14H2,1-5H3/t16?,19-,21+/m1/s1.
What are the key properties of (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one?
(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one has a molecular weight of 424.54 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one is sourced from PubChem (CID 67926480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).