methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate

C17H30O6 — CID 71574577

IUPACmethyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate
SMILESCOC(=O)C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/C=C/CCC[C@@H](C)O
InChIInChI=1S/C17H30O6/c1-13(18)8-6-4-3-5-7-9-14(19)10-15(20)11-16(21)12-17(22)23-2/h3,5,7,9,13-16,18-21H,4,6,8,10-12H2,1-2H3/b5-3+,9-7+/t13-,14-,15+,16-/m1/s1
InChIKeyPATFNFIUOVGRBQ-KGVBXEFHSA-N
MW330.42 g/mol
LogP1.08
Rot. Bonds12

About methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate

methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate (PubChem CID 71574577) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate.

Molecular Properties

Compound Namemethyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate
PubChem CID71574577
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Namemethyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate
SMILESCOC(=O)C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/C=C/CCC[C@@H](C)O
InChIInChI=1S/C17H30O6/c1-13(18)8-6-4-3-5-7-9-14(19)10-15(20)11-16(21)12-17(22)23-2/h3,5,7,9,13-16,18-21H,4,6,8,10-12H2,1-2H3/b5-3+,9-7+/t13-,14-,15+,16-/m1/s1
InChIKeyPATFNFIUOVGRBQ-KGVBXEFHSA-N
XLogP1.08
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate?
The IUPAC name of methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate (CID 71574577) is methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate.
What is the SMILES notation for methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate?
The canonical SMILES for methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate is COC(=O)C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/C=C/CCC[C@@H](C)O.
What is the InChIKey of methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate?
The InChIKey is PATFNFIUOVGRBQ-KGVBXEFHSA-N. The full InChI is InChI=1S/C17H30O6/c1-13(18)8-6-4-3-5-7-9-14(19)10-15(20)11-16(21)12-17(22)23-2/h3,5,7,9,13-16,18-21H,4,6,8,10-12H2,1-2H3/b5-3+,9-7+/t13-,14-,15+,16-/m1/s1.
What are the key properties of methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate?
methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate has a molecular weight of 330.42 g/mol, XLogP of 1.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R,7S,8E,10E,15R)-3,5,7,15-tetrahydroxyhexadeca-8,10-dienoate is sourced from PubChem (CID 71574577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).