[(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate

C20H20O4 — CID 100956986

IUPAC[(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate
SMILESO=CO[C@@H](C/C=C/C(=O)C[C@@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O4/c21-15-24-20(17-10-5-2-6-11-17)13-7-12-18(22)14-19(23)16-8-3-1-4-9-16/h1-12,15,19-20,23H,13-14H2/b12-7+/t19-,20+/m1/s1
InChIKeyCPPMVHGTEFUTQT-JTPPTGOJSA-N
MW324.38 g/mol
LogP3.54
Rot. Bonds9

About [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate

[(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate (PubChem CID 100956986) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate.

Molecular Properties

Compound Name[(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate
PubChem CID100956986
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name[(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate
SMILESO=CO[C@@H](C/C=C/C(=O)C[C@@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O4/c21-15-24-20(17-10-5-2-6-11-17)13-7-12-18(22)14-19(23)16-8-3-1-4-9-16/h1-12,15,19-20,23H,13-14H2/b12-7+/t19-,20+/m1/s1
InChIKeyCPPMVHGTEFUTQT-JTPPTGOJSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E,2R,8R)-8-hydroxy-6-oxo-8-phenyloct-4-en-2-yl] formate
CID 100956985
(3-methyl-1-phenylbut-3-enyl) formate
CID 143506419
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
1-phenylpentyl formate
CID 54289292
(2-nitro-1-phenylethyl) formate
CID 57260888
(E,5R)-1-methoxy-5-phenyl-5-trimethylsilyloxypent-1-en-3-one
CID 11000400
(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one
CID 102215273
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(3-hydroxy-3-phenylpropyl) formate
CID 11206132
7-methoxy-7-phenylhepta-2,4-dienoic acid
CID 74015255
1-phenyldodecyl formate
CID 91598065

Frequently Asked Questions

What is the IUPAC name of [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate?
The IUPAC name of [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate (CID 100956986) is [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate.
What is the SMILES notation for [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate?
The canonical SMILES for [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate is O=CO[C@@H](C/C=C/C(=O)C[C@@H](O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate?
The InChIKey is CPPMVHGTEFUTQT-JTPPTGOJSA-N. The full InChI is InChI=1S/C20H20O4/c21-15-24-20(17-10-5-2-6-11-17)13-7-12-18(22)14-19(23)16-8-3-1-4-9-16/h1-12,15,19-20,23H,13-14H2/b12-7+/t19-,20+/m1/s1.
What are the key properties of [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate?
[(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate has a molecular weight of 324.38 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,7R)-7-hydroxy-5-oxo-1,7-diphenylhept-3-enyl] formate is sourced from PubChem (CID 100956986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).