[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate

C15H18O4 — CID 134855892

IUPAC[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-3-8-12(19-13(16)4-2)15(18)14(17)11-9-6-5-7-10-11/h3-7,9-10,12,14-15,17-18H,1-2,8H2/t12-,14+,15+/m1/s1
InChIKeyIFYYPILVHCAAJS-SNPRPXQTSA-N
MW262.31 g/mol
LogP1.75
Rot. Bonds7

About [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate

[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate (PubChem CID 134855892) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
PubChem CID134855892
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-3-8-12(19-13(16)4-2)15(18)14(17)11-9-6-5-7-10-11/h3-7,9-10,12,14-15,17-18H,1-2,8H2/t12-,14+,15+/m1/s1
InChIKeyIFYYPILVHCAAJS-SNPRPXQTSA-N
XLogP1.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3S)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
CID 135009042
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
2-ethoxy-1-phenylpent-4-en-1-ol
CID 12857067
[(1R)-1-naphthalen-2-ylbut-3-enyl] prop-2-enoate
CID 67366945
1-phenylethyl prop-2-enoate
CID 175321764
1-phenylbut-3-enyl carbamate
CID 126509930
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one
CID 101163130
(2-ethenoxy-1-phenylethyl) prop-2-enoate
CID 150761582
[(2S)-1-phenylmethoxypent-4-en-2-yl] prop-2-enoate
CID 10514563
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate?
The IUPAC name of [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate (CID 134855892) is [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate.
What is the SMILES notation for [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate?
The canonical SMILES for [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)[C@H](O)[C@@H](O)c1ccccc1.
What is the InChIKey of [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate?
The InChIKey is IFYYPILVHCAAJS-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-8-12(19-13(16)4-2)15(18)14(17)11-9-6-5-7-10-11/h3-7,9-10,12,14-15,17-18H,1-2,8H2/t12-,14+,15+/m1/s1.
What are the key properties of [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate?
[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate is sourced from PubChem (CID 134855892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).