(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal

C29H30O4 — CID 101049962

IUPAC(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
SMILESC=C/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C29H30O4/c1-2-3-19-27(31-21-24-13-7-4-8-14-24)29(33-23-26-17-11-6-12-18-26)28(20-30)32-22-25-15-9-5-10-16-25/h2-20,27-29H,1,21-23H2/b19-3+/t27-,28-,29+/m1/s1
InChIKeyLIXSPXSMHJXSFI-YXCPSXRPSA-N
MW442.56 g/mol
LogP5.68
Rot. Bonds14

About (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal

(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal (PubChem CID 101049962) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal.

Molecular Properties

Compound Name(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
PubChem CID101049962
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
SMILESC=C/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C29H30O4/c1-2-3-19-27(31-21-24-13-7-4-8-14-24)29(33-23-26-17-11-6-12-18-26)28(20-30)32-22-25-15-9-5-10-16-25/h2-20,27-29H,1,21-23H2/b19-3+/t27-,28-,29+/m1/s1
InChIKeyLIXSPXSMHJXSFI-YXCPSXRPSA-N
XLogP5.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate
CID 23244262
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(2R,3R,4R)-2,3,4-tris(phenylmethoxy)-5-prop-2-enoxypentanal
CID 100963665
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(3E)-2-phenylmethoxyhexa-3,5-dien-1-ol
CID 151048584
(2S,3E)-2-phenylmethoxyhexa-3,5-dien-1-ol
CID 101050867
(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
CID 102408830
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal?
The IUPAC name of (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal (CID 101049962) is (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal.
What is the SMILES notation for (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal?
The canonical SMILES for (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal is C=C/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal?
The InChIKey is LIXSPXSMHJXSFI-YXCPSXRPSA-N. The full InChI is InChI=1S/C29H30O4/c1-2-3-19-27(31-21-24-13-7-4-8-14-24)29(33-23-26-17-11-6-12-18-26)28(20-30)32-22-25-15-9-5-10-16-25/h2-20,27-29H,1,21-23H2/b19-3+/t27-,28-,29+/m1/s1.
What are the key properties of (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal?
(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal has a molecular weight of 442.56 g/mol, XLogP of 5.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal is sourced from PubChem (CID 101049962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).