(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one

C21H34O4 — CID 58624959

IUPAC(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one
SMILESCCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(C)=O
InChIInChI=1S/C21H34O4/c1-3-4-9-14-19(23)15-10-7-5-6-8-11-16-20(24)21(25)17-12-13-18(2)22/h5-8,10-11,15-16,19-21,23-25H,3-4,9,12-14,17H2,1-2H3/b7-5-,8-6+,15-10+,16-11+/t19-,20+,21-/m0/s1
InChIKeyXBERHBXBJOMTAI-CGUOXZTOSA-N
MW350.50 g/mol
LogP3.63
Rot. Bonds14

About (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one

(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one (PubChem CID 58624959) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one.

Molecular Properties

Compound Name(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one
PubChem CID58624959
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one
SMILESCCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(C)=O
InChIInChI=1S/C21H34O4/c1-3-4-9-14-19(23)15-10-7-5-6-8-11-16-20(24)21(25)17-12-13-18(2)22/h5-8,10-11,15-16,19-21,23-25H,3-4,9,12-14,17H2,1-2H3/b7-5-,8-6+,15-10+,16-11+/t19-,20+,21-/m0/s1
InChIKeyXBERHBXBJOMTAI-CGUOXZTOSA-N
XLogP3.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The IUPAC name of (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one (CID 58624959) is (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one.
What is the SMILES notation for (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The canonical SMILES for (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one is CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(C)=O.
What is the InChIKey of (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The InChIKey is XBERHBXBJOMTAI-CGUOXZTOSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-9-14-19(23)15-10-7-5-6-8-11-16-20(24)21(25)17-12-13-18(2)22/h5-8,10-11,15-16,19-21,23-25H,3-4,9,12-14,17H2,1-2H3/b7-5-,8-6+,15-10+,16-11+/t19-,20+,21-/m0/s1.
What are the key properties of (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one?
(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one has a molecular weight of 350.50 g/mol, XLogP of 3.63, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyhenicosa-8,10,12,14-tetraen-2-one is sourced from PubChem (CID 58624959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).