(E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal

C27H28O3 — CID 12969945

IUPAC(E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal
SMILESC/C(C=O)=C\C[C@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O3/c1-22(21-28)17-18-26(29)19-20-30-27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-17,21,26,29H,18-20H2,1H3/b22-17+/t26-/m0/s1
InChIKeyQLORNXBBVBTYOF-QPJXPZJXSA-N
MW400.52 g/mol
LogP5.28
Rot. Bonds10

About (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal

(E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal (PubChem CID 12969945) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal.

Molecular Properties

Compound Name(E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal
PubChem CID12969945
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name(E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal
SMILESC/C(C=O)=C\C[C@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O3/c1-22(21-28)17-18-26(29)19-20-30-27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-17,21,26,29H,18-20H2,1H3/b22-17+/t26-/m0/s1
InChIKeyQLORNXBBVBTYOF-QPJXPZJXSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal?
The IUPAC name of (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal (CID 12969945) is (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal.
What is the SMILES notation for (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal?
The canonical SMILES for (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal is C/C(C=O)=C\C[C@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal?
The InChIKey is QLORNXBBVBTYOF-QPJXPZJXSA-N. The full InChI is InChI=1S/C27H28O3/c1-22(21-28)17-18-26(29)19-20-30-27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-17,21,26,29H,18-20H2,1H3/b22-17+/t26-/m0/s1.
What are the key properties of (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal?
(E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal has a molecular weight of 400.52 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-hydroxy-2-methyl-7-trityloxyhept-2-enal is sourced from PubChem (CID 12969945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).