(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal

C21H24O3 — CID 102023534

IUPAC(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal
SMILESCC/C=C/[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C21H24O3/c1-2-3-14-20(23-16-18-10-6-4-7-11-18)21(15-22)24-17-19-12-8-5-9-13-19/h3-15,20-21H,2,16-17H2,1H3/b14-3+/t20-,21-/m1/s1
InChIKeyZZISMPZYDXQXJD-XOUXNLBTSA-N
MW324.42 g/mol
LogP4.32
Rot. Bonds10

About (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal

(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal (PubChem CID 102023534) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal.

Molecular Properties

Compound Name(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal
PubChem CID102023534
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal
SMILESCC/C=C/[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C21H24O3/c1-2-3-14-20(23-16-18-10-6-4-7-11-18)21(15-22)24-17-19-12-8-5-9-13-19/h3-15,20-21H,2,16-17H2,1H3/b14-3+/t20-,21-/m1/s1
InChIKeyZZISMPZYDXQXJD-XOUXNLBTSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,3R)-5-methoxy-2,3-bis(phenylmethoxy)pent-4-enal
CID 11313391
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(2E,6E)-4,5-bis(phenylmethoxy)octa-2,6-diene-1,8-diol
CID 6393557
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3R)-3-methoxy-3-phenyl-2-phenylmethoxypropanal
CID 52912809
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
CID 101049962
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal?
The IUPAC name of (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal (CID 102023534) is (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal.
What is the SMILES notation for (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal?
The canonical SMILES for (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal is CC/C=C/[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal?
The InChIKey is ZZISMPZYDXQXJD-XOUXNLBTSA-N. The full InChI is InChI=1S/C21H24O3/c1-2-3-14-20(23-16-18-10-6-4-7-11-18)21(15-22)24-17-19-12-8-5-9-13-19/h3-15,20-21H,2,16-17H2,1H3/b14-3+/t20-,21-/m1/s1.
What are the key properties of (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal?
(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal has a molecular weight of 324.42 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal is sourced from PubChem (CID 102023534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).