ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate

C23H26O4 — CID 45275695

IUPACethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate
SMILESCCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccccc1
InChIInChI=1S/C23H26O4/c1-2-27-23(26)19-11-18-22(25)16-9-4-3-8-15-21(24)17-10-14-20-12-6-5-7-13-20/h3-8,12-13,15,21-22,24-25H,2,11,17-19H2,1H3/b4-3+,15-8+/t21-,22+/m0/s1
InChIKeyNSSQEEKQYXDBCF-UIANLZDKSA-N
MW366.46 g/mol
LogP3.00
Rot. Bonds8

About ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate

ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate (PubChem CID 45275695) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate.

Molecular Properties

Compound Nameethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate
PubChem CID45275695
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Nameethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate
SMILESCCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccccc1
InChIInChI=1S/C23H26O4/c1-2-27-23(26)19-11-18-22(25)16-9-4-3-8-15-21(24)17-10-14-20-12-6-5-7-13-20/h3-8,12-13,15,21-22,24-25H,2,11,17-19H2,1H3/b4-3+,15-8+/t21-,22+/m0/s1
InChIKeyNSSQEEKQYXDBCF-UIANLZDKSA-N
XLogP3.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
CID 58373595
ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
CID 75108497
ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
CID 58461641
sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 45275478
ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid
CID 91433711
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 161439169
(5R,8E,10E,12R)-13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoic acid
CID 46872409
(5S,6E,8E,10R)-13-(3,4-dichlorophenyl)-5,10-dihydroxytrideca-6,8-dien-12-ynoic acid
CID 90059475
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate?
The IUPAC name of ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate (CID 45275695) is ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate.
What is the SMILES notation for ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate?
The canonical SMILES for ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate is CCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccccc1.
What is the InChIKey of ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate?
The InChIKey is NSSQEEKQYXDBCF-UIANLZDKSA-N. The full InChI is InChI=1S/C23H26O4/c1-2-27-23(26)19-11-18-22(25)16-9-4-3-8-15-21(24)17-10-14-20-12-6-5-7-13-20/h3-8,12-13,15,21-22,24-25H,2,11,17-19H2,1H3/b4-3+,15-8+/t21-,22+/m0/s1.
What are the key properties of ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate?
ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate has a molecular weight of 366.46 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate is sourced from PubChem (CID 45275695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).