(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal

C22H28O4 — CID 46869998

IUPAC(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal
SMILESCOc1ccc(CO[C@@H](c2ccccc2)[C@@](C)(C=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H28O4/c1-21(2,3)26-22(4,16-23)20(18-9-7-6-8-10-18)25-15-17-11-13-19(24-5)14-12-17/h6-14,16,20H,15H2,1-5H3/t20-,22+/m0/s1
InChIKeyWRMZHIZQCIUVCB-RBBKRZOGSA-N
MW356.46 g/mol
LogP4.73
Rot. Bonds8

About (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal

(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal (PubChem CID 46869998) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal.

Molecular Properties

Compound Name(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal
PubChem CID46869998
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal
SMILESCOc1ccc(CO[C@@H](c2ccccc2)[C@@](C)(C=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H28O4/c1-21(2,3)26-22(4,16-23)20(18-9-7-6-8-10-18)25-15-17-11-13-19(24-5)14-12-17/h6-14,16,20H,15H2,1-5H3/t20-,22+/m0/s1
InChIKeyWRMZHIZQCIUVCB-RBBKRZOGSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal?
The IUPAC name of (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal (CID 46869998) is (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal.
What is the SMILES notation for (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal?
The canonical SMILES for (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal is COc1ccc(CO[C@@H](c2ccccc2)[C@@](C)(C=O)OC(C)(C)C)cc1.
What is the InChIKey of (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal?
The InChIKey is WRMZHIZQCIUVCB-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H28O4/c1-21(2,3)26-22(4,16-23)20(18-9-7-6-8-10-18)25-15-17-11-13-19(24-5)14-12-17/h6-14,16,20H,15H2,1-5H3/t20-,22+/m0/s1.
What are the key properties of (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal?
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal has a molecular weight of 356.46 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanal is sourced from PubChem (CID 46869998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).