2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate

C15H20O5 — CID 150583072

IUPAC2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate
SMILESO=C(/C=C/C[C@@H](O)[C@@H](O)CO)OCCc1ccccc1
InChIInChI=1S/C15H20O5/c16-11-14(18)13(17)7-4-8-15(19)20-10-9-12-5-2-1-3-6-12/h1-6,8,13-14,16-18H,7,9-11H2/b8-4+/t13-,14+/m1/s1
InChIKeyIOGHCLPAWZUTFK-RFHLNLMPSA-N
MW280.32 g/mol
LogP0.43
Rot. Bonds8

About 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate

2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate (PubChem CID 150583072) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate
PubChem CID150583072
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate
SMILESO=C(/C=C/C[C@@H](O)[C@@H](O)CO)OCCc1ccccc1
InChIInChI=1S/C15H20O5/c16-11-14(18)13(17)7-4-8-15(19)20-10-9-12-5-2-1-3-6-12/h1-6,8,13-14,16-18H,7,9-11H2/b8-4+/t13-,14+/m1/s1
InChIKeyIOGHCLPAWZUTFK-RFHLNLMPSA-N
XLogP0.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-phenylbut-2-enoate
CID 151426246
2-phenylethyl (E)-6-methylhept-2-enoate
CID 155384300
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
2-phenylethyl (E)-but-2-enoate
CID 5354304
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate
CID 58883205
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate?
The IUPAC name of 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate (CID 150583072) is 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate.
What is the SMILES notation for 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate?
The canonical SMILES for 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate is O=C(/C=C/C[C@@H](O)[C@@H](O)CO)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate?
The InChIKey is IOGHCLPAWZUTFK-RFHLNLMPSA-N. The full InChI is InChI=1S/C15H20O5/c16-11-14(18)13(17)7-4-8-15(19)20-10-9-12-5-2-1-3-6-12/h1-6,8,13-14,16-18H,7,9-11H2/b8-4+/t13-,14+/m1/s1.
What are the key properties of 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate?
2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate has a molecular weight of 280.32 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate is sourced from PubChem (CID 150583072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).