(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal

C21H26O3 — CID 12995469

IUPAC(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
SMILESC[C@H](C=O)[C@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C21H26O3/c1-17(13-22)21(24-16-20-11-7-4-8-12-20)18(2)14-23-15-19-9-5-3-6-10-19/h3-13,17-18,21H,14-16H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyAEOMWHIIQMSPLH-LQWHRVPQSA-N
MW326.44 g/mol
LogP4.26
Rot. Bonds10

About (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal

(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal (PubChem CID 12995469) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal.

Molecular Properties

Compound Name(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
PubChem CID12995469
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
SMILESC[C@H](C=O)[C@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C21H26O3/c1-17(13-22)21(24-16-20-11-7-4-8-12-20)18(2)14-23-15-19-9-5-3-6-10-19/h3-13,17-18,21H,14-16H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyAEOMWHIIQMSPLH-LQWHRVPQSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene
CID 166897060

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal?
The IUPAC name of (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal (CID 12995469) is (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal.
What is the SMILES notation for (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal?
The canonical SMILES for (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal is C[C@H](C=O)[C@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal?
The InChIKey is AEOMWHIIQMSPLH-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H26O3/c1-17(13-22)21(24-16-20-11-7-4-8-12-20)18(2)14-23-15-19-9-5-3-6-10-19/h3-13,17-18,21H,14-16H2,1-2H3/t17-,18+,21+/m1/s1.
What are the key properties of (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal?
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal has a molecular weight of 326.44 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal is sourced from PubChem (CID 12995469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).