(Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol

C26H44O4 — CID 71545565

IUPAC(Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol
SMILESCCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(28)26(30)25(29)22-19-17-20-23-27/h10-11,24-30H,2-9,12-16,18,21,23H2,1H3/b11-10-/t24-,25+,26+/m0/s1
InChIKeyJTSCWXAFGDUCRK-RVRXMZCVSA-N
MW420.63 g/mol
LogP4.50
Rot. Bonds18

About (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol

(Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol (PubChem CID 71545565) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol.

Molecular Properties

Compound Name(Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol
PubChem CID71545565
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name(Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol
SMILESCCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(28)26(30)25(29)22-19-17-20-23-27/h10-11,24-30H,2-9,12-16,18,21,23H2,1H3/b11-10-/t24-,25+,26+/m0/s1
InChIKeyJTSCWXAFGDUCRK-RVRXMZCVSA-N
XLogP4.50
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The IUPAC name of (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol (CID 71545565) is (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol.
What is the SMILES notation for (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The canonical SMILES for (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol is CCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO.
What is the InChIKey of (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The InChIKey is JTSCWXAFGDUCRK-RVRXMZCVSA-N. The full InChI is InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(28)26(30)25(29)22-19-17-20-23-27/h10-11,24-30H,2-9,12-16,18,21,23H2,1H3/b11-10-/t24-,25+,26+/m0/s1.
What are the key properties of (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol?
(Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol has a molecular weight of 420.63 g/mol, XLogP of 4.50, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R,7R,8S)-hexacos-16-en-2,4-diyne-1,6,7,8-tetrol is sourced from PubChem (CID 71545565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).