(3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal

C19H20F2O6 — CID 88507865

IUPAC(3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal
SMILESO=CC(F)(F)[C@H](OOCc1ccccc1)[C@@H](O)COOCc1ccccc1
InChIInChI=1S/C19H20F2O6/c20-19(21,14-22)18(27-26-12-16-9-5-2-6-10-16)17(23)13-25-24-11-15-7-3-1-4-8-15/h1-10,14,17-18,23H,11-13H2/t17-,18+/m0/s1
InChIKeyDQEFUYIOSJYBLN-ZWKOTPCHSA-N
MW382.36 g/mol
LogP2.85
Rot. Bonds12

About (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal

(3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal (PubChem CID 88507865) has the molecular formula C19H20F2O6 and a molecular weight of 382.36 g/mol. Its IUPAC name is (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal.

Molecular Properties

Compound Name(3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal
PubChem CID88507865
Molecular FormulaC19H20F2O6
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Name(3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal
SMILESO=CC(F)(F)[C@H](OOCc1ccccc1)[C@@H](O)COOCc1ccccc1
InChIInChI=1S/C19H20F2O6/c20-19(21,14-22)18(27-26-12-16-9-5-2-6-10-16)17(23)13-25-24-11-15-7-3-1-4-8-15/h1-10,14,17-18,23H,11-13H2/t17-,18+/m0/s1
InChIKeyDQEFUYIOSJYBLN-ZWKOTPCHSA-N
XLogP2.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal
CID 88507725
(2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal
CID 101004595
4-(2-amino-3-benzylperoxypropyl)phenol
CID 89111499
(2S,3S)-2-benzyl-3-hydroxy-4-phenylmethoxybutanoic acid
CID 10566133
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288
(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal
CID 15852818
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
[(2R)-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 175249859
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
benzyl 2-amino-2-hydroxyacetate
CID 123342440
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal?
The IUPAC name of (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal (CID 88507865) is (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal.
What is the SMILES notation for (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal?
The canonical SMILES for (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal is O=CC(F)(F)[C@H](OOCc1ccccc1)[C@@H](O)COOCc1ccccc1.
What is the InChIKey of (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal?
The InChIKey is DQEFUYIOSJYBLN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20F2O6/c20-19(21,14-22)18(27-26-12-16-9-5-2-6-10-16)17(23)13-25-24-11-15-7-3-1-4-8-15/h1-10,14,17-18,23H,11-13H2/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal?
(3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal has a molecular weight of 382.36 g/mol, XLogP of 2.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal is sourced from PubChem (CID 88507865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).