(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal

C22H28O4 — CID 53362814

IUPAC(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal
SMILESCOc1ccc(CO[C@@H](CC=O)C(C)(C)COCc2ccccc2)cc1
InChIInChI=1S/C22H28O4/c1-22(2,17-25-15-18-7-5-4-6-8-18)21(13-14-23)26-16-19-9-11-20(24-3)12-10-19/h4-12,14,21H,13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyZCQROHABLJIBMZ-NRFANRHFSA-N
MW356.46 g/mol
LogP4.41
Rot. Bonds11

About (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal

(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal (PubChem CID 53362814) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal
PubChem CID53362814
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal
SMILESCOc1ccc(CO[C@@H](CC=O)C(C)(C)COCc2ccccc2)cc1
InChIInChI=1S/C22H28O4/c1-22(2,17-25-15-18-7-5-4-6-8-18)21(13-14-23)26-16-19-9-11-20(24-3)12-10-19/h4-12,14,21H,13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyZCQROHABLJIBMZ-NRFANRHFSA-N
XLogP4.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
(3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal
CID 10532125
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
methanol;3-phenylmethoxybutanal
CID 170758415
[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate
CID 11077714
methane;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentanal;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentan-1-ol
CID 160895993
3-phenylmethoxypentanedial
CID 154678181
4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline
CID 134945985
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal (CID 53362814) is (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal is COc1ccc(CO[C@@H](CC=O)C(C)(C)COCc2ccccc2)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal?
The InChIKey is ZCQROHABLJIBMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28O4/c1-22(2,17-25-15-18-7-5-4-6-8-18)21(13-14-23)26-16-19-9-11-20(24-3)12-10-19/h4-12,14,21H,13,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal?
(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal has a molecular weight of 356.46 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal is sourced from PubChem (CID 53362814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).