(Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal

C26H24O4 — CID 101479389

IUPAC(Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal
SMILESCO/C(=C\C=O)C(=O)[C@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O4/c1-20(25(28)24(29-2)18-19-27)30-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20H,1-2H3/b24-18-/t20-/m0/s1
InChIKeyWCQNBIFAAJBZHA-JHMOUWFPSA-N
MW400.47 g/mol
LogP4.68
Rot. Bonds9

About (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal

(Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal (PubChem CID 101479389) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal.

Molecular Properties

Compound Name(Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal
PubChem CID101479389
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name(Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal
SMILESCO/C(=C\C=O)C(=O)[C@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O4/c1-20(25(28)24(29-2)18-19-27)30-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20H,1-2H3/b24-18-/t20-/m0/s1
InChIKeyWCQNBIFAAJBZHA-JHMOUWFPSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal?
The IUPAC name of (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal (CID 101479389) is (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal.
What is the SMILES notation for (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal?
The canonical SMILES for (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal is CO/C(=C\C=O)C(=O)[C@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal?
The InChIKey is WCQNBIFAAJBZHA-JHMOUWFPSA-N. The full InChI is InChI=1S/C26H24O4/c1-20(25(28)24(29-2)18-19-27)30-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20H,1-2H3/b24-18-/t20-/m0/s1.
What are the key properties of (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal?
(Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal has a molecular weight of 400.47 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-3-methoxy-4-oxo-5-trityloxyhex-2-enal is sourced from PubChem (CID 101479389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).