methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate

C17H22O5 — CID 53306824

IUPACmethyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate
SMILESCOC(=O)C(C/C=C(/C)CO)C(=O)CC(O)c1ccccc1
InChIInChI=1S/C17H22O5/c1-12(11-18)8-9-14(17(21)22-2)16(20)10-15(19)13-6-4-3-5-7-13/h3-8,14-15,18-19H,9-11H2,1-2H3/b12-8-
InChIKeyHBIXXXHRHVIWHI-WQLSENKSSA-N
MW306.36 g/mol
LogP1.80
Rot. Bonds8

About methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate

methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate (PubChem CID 53306824) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate
PubChem CID53306824
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate
SMILESCOC(=O)C(C/C=C(/C)CO)C(=O)CC(O)c1ccccc1
InChIInChI=1S/C17H22O5/c1-12(11-18)8-9-14(17(21)22-2)16(20)10-15(19)13-6-4-3-5-7-13/h3-8,14-15,18-19H,9-11H2,1-2H3/b12-8-
InChIKeyHBIXXXHRHVIWHI-WQLSENKSSA-N
XLogP1.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate?
The IUPAC name of methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate (CID 53306824) is methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate.
What is the SMILES notation for methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate?
The canonical SMILES for methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate is COC(=O)C(C/C=C(/C)CO)C(=O)CC(O)c1ccccc1.
What is the InChIKey of methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate?
The InChIKey is HBIXXXHRHVIWHI-WQLSENKSSA-N. The full InChI is InChI=1S/C17H22O5/c1-12(11-18)8-9-14(17(21)22-2)16(20)10-15(19)13-6-4-3-5-7-13/h3-8,14-15,18-19H,9-11H2,1-2H3/b12-8-.
What are the key properties of methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate?
methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate has a molecular weight of 306.36 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate is sourced from PubChem (CID 53306824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).