(4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one

C22H26O4 — CID 70349923

IUPAC(4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1ccc(Cc2cc(C)cc(C)c2OC[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIInChI=1S/C22H26O4/c1-14-4-6-17(7-5-14)10-18-9-15(2)8-16(3)22(18)25-13-20-11-19(23)12-21(24)26-20/h4-9,19-20,23H,10-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyWZDSJLZAIHNTML-UXHICEINSA-N
MW354.45 g/mol
LogP3.65
Rot. Bonds5

About (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one (PubChem CID 70349923) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one
PubChem CID70349923
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1ccc(Cc2cc(C)cc(C)c2OC[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIInChI=1S/C22H26O4/c1-14-4-6-17(7-5-14)10-18-9-15(2)8-16(3)22(18)25-13-20-11-19(23)12-21(24)26-20/h4-9,19-20,23H,10-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyWZDSJLZAIHNTML-UXHICEINSA-N
XLogP3.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one (CID 70349923) is (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one is Cc1ccc(Cc2cc(C)cc(C)c2OC[C@@H]2C[C@@H](O)CC(=O)O2)cc1.
What is the InChIKey of (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one?
The InChIKey is WZDSJLZAIHNTML-UXHICEINSA-N. The full InChI is InChI=1S/C22H26O4/c1-14-4-6-17(7-5-14)10-18-9-15(2)8-16(3)22(18)25-13-20-11-19(23)12-21(24)26-20/h4-9,19-20,23H,10-13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one has a molecular weight of 354.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[[2,4-dimethyl-6-[(4-methylphenyl)methyl]phenoxy]methyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70349923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).