methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate

C27H28O4 — CID 142681964

IUPACmethyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate
SMILESCOC(=O)C=CC[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O4/c1-30-26(29)19-11-18-25(28)20-21-31-27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-17,19,25,28H,18,20-21H2,1H3/t25-/m1/s1
InChIKeyCTELULHQGJNZRG-RUZDIDTESA-N
MW416.52 g/mol
LogP4.87
Rot. Bonds10

About methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate

methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate (PubChem CID 142681964) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate
PubChem CID142681964
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Namemethyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate
SMILESCOC(=O)C=CC[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O4/c1-30-26(29)19-11-18-25(28)20-21-31-27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-17,19,25,28H,18,20-21H2,1H3/t25-/m1/s1
InChIKeyCTELULHQGJNZRG-RUZDIDTESA-N
XLogP4.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate?
The IUPAC name of methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate (CID 142681964) is methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate.
What is the SMILES notation for methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate?
The canonical SMILES for methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate is COC(=O)C=CC[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate?
The InChIKey is CTELULHQGJNZRG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28O4/c1-30-26(29)19-11-18-25(28)20-21-31-27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-17,19,25,28H,18,20-21H2,1H3/t25-/m1/s1.
What are the key properties of methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate?
methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate has a molecular weight of 416.52 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-hydroxy-7-trityloxyhept-2-enoate is sourced from PubChem (CID 142681964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).