(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal

C20H24O3 — CID 87566123

IUPAC(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal
SMILESCOc1ccc(CC(C=O)[C@H](O)[C@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-15(12-16-6-4-3-5-7-16)20(22)18(14-21)13-17-8-10-19(23-2)11-9-17/h3-11,14-15,18,20,22H,12-13H2,1-2H3/t15-,18?,20-/m1/s1
InChIKeyRBNQBIZVCGXRBM-FBOUHOSPSA-N
MW312.41 g/mol
LogP3.29
Rot. Bonds8

About (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal

(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal (PubChem CID 87566123) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal.

Molecular Properties

Compound Name(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal
PubChem CID87566123
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal
SMILESCOc1ccc(CC(C=O)[C@H](O)[C@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-15(12-16-6-4-3-5-7-16)20(22)18(14-21)13-17-8-10-19(23-2)11-9-17/h3-11,14-15,18,20,22H,12-13H2,1-2H3/t15-,18?,20-/m1/s1
InChIKeyRBNQBIZVCGXRBM-FBOUHOSPSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal
CID 102299118
2-bromo-4-(4-methoxyphenyl)-3-methylbutanal
CID 87581235
1-methoxy-4-[(E,3S)-4-phenyl-3-(4-propan-2-ylphenyl)but-1-enyl]benzene
CID 162401202
(2S,3R)-2-benzyl-3-hydroxybutanedial
CID 102204150
1-deuterio-1-(4-methoxyphenyl)-2-phenylethanol
CID 135063762
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
4-(4-methoxyphenyl)-3-methylbutanal
CID 19846631
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966
(1S,2R)-1-amino-1-(4-methoxyphenyl)-3-phenylpropan-2-ol
CID 171267031
2-amino-1-(4-methoxyphenyl)-3-phenylpropan-1-ol
CID 62722209
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal?
The IUPAC name of (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal (CID 87566123) is (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal.
What is the SMILES notation for (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal?
The canonical SMILES for (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal is COc1ccc(CC(C=O)[C@H](O)[C@H](C)Cc2ccccc2)cc1.
What is the InChIKey of (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal?
The InChIKey is RBNQBIZVCGXRBM-FBOUHOSPSA-N. The full InChI is InChI=1S/C20H24O3/c1-15(12-16-6-4-3-5-7-16)20(22)18(14-21)13-17-8-10-19(23-2)11-9-17/h3-11,14-15,18,20,22H,12-13H2,1-2H3/t15-,18?,20-/m1/s1.
What are the key properties of (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal?
(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal has a molecular weight of 312.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal is sourced from PubChem (CID 87566123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).