(2S,3S,4R)-2,3,4-tribenzylhex-5-enal

C27H28O — CID 101048116

IUPAC(2S,3S,4R)-2,3,4-tribenzylhex-5-enal
SMILESC=C[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C27H28O/c1-2-25(18-22-12-6-3-7-13-22)27(20-24-16-10-5-11-17-24)26(21-28)19-23-14-8-4-9-15-23/h2-17,21,25-27H,1,18-20H2/t25-,26+,27-/m0/s1
InChIKeyLGLVTZWIJFEPOF-VJGNERBWSA-N
MW368.52 g/mol
LogP5.95
Rot. Bonds10

About (2S,3S,4R)-2,3,4-tribenzylhex-5-enal

(2S,3S,4R)-2,3,4-tribenzylhex-5-enal (PubChem CID 101048116) has the molecular formula C27H28O and a molecular weight of 368.52 g/mol. Its IUPAC name is (2S,3S,4R)-2,3,4-tribenzylhex-5-enal.

Molecular Properties

Compound Name(2S,3S,4R)-2,3,4-tribenzylhex-5-enal
PubChem CID101048116
Molecular FormulaC27H28O
Molecular Weight368.52 g/mol
Exact Mass368.21
IUPAC Name(2S,3S,4R)-2,3,4-tribenzylhex-5-enal
SMILESC=C[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C27H28O/c1-2-25(18-22-12-6-3-7-13-22)27(20-24-16-10-5-11-17-24)26(21-28)19-23-14-8-4-9-15-23/h2-17,21,25-27H,1,18-20H2/t25-,26+,27-/m0/s1
InChIKeyLGLVTZWIJFEPOF-VJGNERBWSA-N
XLogP5.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 12021275
(2S,3R)-2-benzyl-3-hydroxybutanedial
CID 102204150
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CID 175505778
(2R)-2-iodo-3-phenylpropanal
CID 53487128
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
4-benzyl-5-phenylpentanal
CID 151491090
(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal
CID 102299118
3-benzyl-5-methylhexanal
CID 91400659
2-bromo-3-phenylpropanal;ethane
CID 90858202
formic acid;2-methylpropylbenzene
CID 162001374
2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
(3R,4S)-4-(dibenzylamino)-3-ethenylheptanal
CID 46218091

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2,3,4-tribenzylhex-5-enal?
The IUPAC name of (2S,3S,4R)-2,3,4-tribenzylhex-5-enal (CID 101048116) is (2S,3S,4R)-2,3,4-tribenzylhex-5-enal.
What is the SMILES notation for (2S,3S,4R)-2,3,4-tribenzylhex-5-enal?
The canonical SMILES for (2S,3S,4R)-2,3,4-tribenzylhex-5-enal is C=C[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)[C@@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S,3S,4R)-2,3,4-tribenzylhex-5-enal?
The InChIKey is LGLVTZWIJFEPOF-VJGNERBWSA-N. The full InChI is InChI=1S/C27H28O/c1-2-25(18-22-12-6-3-7-13-22)27(20-24-16-10-5-11-17-24)26(21-28)19-23-14-8-4-9-15-23/h2-17,21,25-27H,1,18-20H2/t25-,26+,27-/m0/s1.
What are the key properties of (2S,3S,4R)-2,3,4-tribenzylhex-5-enal?
(2S,3S,4R)-2,3,4-tribenzylhex-5-enal has a molecular weight of 368.52 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2,3,4-tribenzylhex-5-enal is sourced from PubChem (CID 101048116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).