(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal

C32H39NO5 — CID 102492233

IUPAC(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal
SMILESCCCCN/C=C(/C=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C32H39NO5/c1-2-3-19-33-20-29(21-34)31(37-23-27-15-9-5-10-16-27)32(38-24-28-17-11-6-12-18-28)30(35)25-36-22-26-13-7-4-8-14-26/h4-18,20-21,30-33,35H,2-3,19,22-25H2,1H3/b29-20-/t30-,31-,32-/m1/s1
InChIKeyWMOZEMIKLKWFPI-NEHXMRAISA-N
MW517.67 g/mol
LogP5.21
Rot. Bonds18

About (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal

(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal (PubChem CID 102492233) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal.

Molecular Properties

Compound Name(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal
PubChem CID102492233
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal
SMILESCCCCN/C=C(/C=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C32H39NO5/c1-2-3-19-33-20-29(21-34)31(37-23-27-15-9-5-10-16-27)32(38-24-28-17-11-6-12-18-28)30(35)25-36-22-26-13-7-4-8-14-26/h4-18,20-21,30-33,35H,2-3,19,22-25H2,1H3/b29-20-/t30-,31-,32-/m1/s1
InChIKeyWMOZEMIKLKWFPI-NEHXMRAISA-N
XLogP5.21
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one
CID 102048204
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal
CID 87328584
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 10580114
(2R,3S,4R,5R)-5-hydroxy-N-[(2R)-2-hydroxypropyl]-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135653
(Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal
CID 102492240
(2R,3S,4R,5R)-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135765

Frequently Asked Questions

What is the IUPAC name of (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal?
The IUPAC name of (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal (CID 102492233) is (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal.
What is the SMILES notation for (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal?
The canonical SMILES for (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal is CCCCN/C=C(/C=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal?
The InChIKey is WMOZEMIKLKWFPI-NEHXMRAISA-N. The full InChI is InChI=1S/C32H39NO5/c1-2-3-19-33-20-29(21-34)31(37-23-27-15-9-5-10-16-27)32(38-24-28-17-11-6-12-18-28)30(35)25-36-22-26-13-7-4-8-14-26/h4-18,20-21,30-33,35H,2-3,19,22-25H2,1H3/b29-20-/t30-,31-,32-/m1/s1.
What are the key properties of (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal?
(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal has a molecular weight of 517.67 g/mol, XLogP of 5.21, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal is sourced from PubChem (CID 102492233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).