4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde

C27H30O5 — CID 89039088

IUPAC4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCOC[C@@H](O)COc1cc(C)c(-c2cccc(COc3ccc(C=O)cc3)c2C)c(C)c1
InChIInChI=1S/C27H30O5/c1-18-12-25(32-17-23(29)16-30-4)13-19(2)27(18)26-7-5-6-22(20(26)3)15-31-24-10-8-21(14-28)9-11-24/h5-14,23,29H,15-17H2,1-4H3/t23-/m1/s1
InChIKeyMMDRDSXIMRZDPX-HSZRJFAPSA-N
MW434.53 g/mol
LogP5.06
Rot. Bonds10

About 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde

4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 89039088) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
PubChem CID89039088
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCOC[C@@H](O)COc1cc(C)c(-c2cccc(COc3ccc(C=O)cc3)c2C)c(C)c1
InChIInChI=1S/C27H30O5/c1-18-12-25(32-17-23(29)16-30-4)13-19(2)27(18)26-7-5-6-22(20(26)3)15-31-24-10-8-21(14-28)9-11-24/h5-14,23,29H,15-17H2,1-4H3/t23-/m1/s1
InChIKeyMMDRDSXIMRZDPX-HSZRJFAPSA-N
XLogP5.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544558
(3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid
CID 91037443
sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725675
4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde
CID 143796678
2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
CID 66725449
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544600
5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67986881
4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544261
4-(2-hydroxybutoxy)benzaldehyde
CID 60885218
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544366
sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725827

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The IUPAC name of 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde (CID 89039088) is 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde is COC[C@@H](O)COc1cc(C)c(-c2cccc(COc3ccc(C=O)cc3)c2C)c(C)c1.
What is the InChIKey of 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The InChIKey is MMDRDSXIMRZDPX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30O5/c1-18-12-25(32-17-23(29)16-30-4)13-19(2)27(18)26-7-5-6-22(20(26)3)15-31-24-10-8-21(14-28)9-11-24/h5-14,23,29H,15-17H2,1-4H3/t23-/m1/s1.
What are the key properties of 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 434.53 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 89039088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).