(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal

C13H18O4 — CID 102299118

IUPAC(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal
SMILESCOC(OC)[C@H](O)[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C13H18O4/c1-16-13(17-2)12(15)11(9-14)8-10-6-4-3-5-7-10/h3-7,9,11-13,15H,8H2,1-2H3/t11-,12+/m0/s1
InChIKeyMJZUEAZYHFQINN-NWDGAFQWSA-N
MW238.28 g/mol
LogP1.02
Rot. Bonds7

About (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal

(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal (PubChem CID 102299118) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal.

Molecular Properties

Compound Name(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal
PubChem CID102299118
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal
SMILESCOC(OC)[C@H](O)[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C13H18O4/c1-16-13(17-2)12(15)11(9-14)8-10-6-4-3-5-7-10/h3-7,9,11-13,15H,8H2,1-2H3/t11-,12+/m0/s1
InChIKeyMJZUEAZYHFQINN-NWDGAFQWSA-N
XLogP1.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal
CID 87566123
(2S,3R)-2-benzyl-3-hydroxybutanedial
CID 102204150
(2S)-2-benzyl-3-methylbutanal
CID 12021275
2-benzyl-3-phenylbutanedial
CID 175505778
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
methyl 2-benzyl-4-oxobutanoate
CID 10608348
(2R)-2-iodo-3-phenylpropanal
CID 53487128
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-(dimethylamino)-3-phenylpropanal
CID 19361863
(2S,3S,4R)-2,3,4-tribenzylhex-5-enal
CID 101048116
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal?
The IUPAC name of (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal (CID 102299118) is (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal.
What is the SMILES notation for (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal?
The canonical SMILES for (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal is COC(OC)[C@H](O)[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal?
The InChIKey is MJZUEAZYHFQINN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18O4/c1-16-13(17-2)12(15)11(9-14)8-10-6-4-3-5-7-10/h3-7,9,11-13,15H,8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal?
(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal has a molecular weight of 238.28 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal is sourced from PubChem (CID 102299118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).