(1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone

C20H28O10 — CID 13402502

IUPAC(1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone
SMILESO=C1COCC(=O)O[C@@H]2CCCC[C@H]2OC(=O)COCC(=O)O[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C20H28O10/c21-17-9-25-11-19(23)29-15-7-3-4-8-16(15)30-20(24)12-26-10-18(22)28-14-6-2-1-5-13(14)27-17/h13-16H,1-12H2/t13-,14-,15+,16+
InChIKeyZROJSOWIZBVMJI-RUPPMWDTSA-N
MW428.43 g/mol
LogP0.83
Rot. Bonds

About (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone

(1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone (PubChem CID 13402502) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone.

Molecular Properties

Compound Name(1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone
PubChem CID13402502
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name(1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone
SMILESO=C1COCC(=O)O[C@@H]2CCCC[C@H]2OC(=O)COCC(=O)O[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C20H28O10/c21-17-9-25-11-19(23)29-15-7-3-4-8-16(15)30-20(24)12-26-10-18(22)28-14-6-2-1-5-13(14)27-17/h13-16H,1-12H2/t13-,14-,15+,16+
InChIKeyZROJSOWIZBVMJI-RUPPMWDTSA-N
XLogP0.83
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone?
The IUPAC name of (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone (CID 13402502) is (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone.
What is the SMILES notation for (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone?
The canonical SMILES for (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone is O=C1COCC(=O)O[C@@H]2CCCC[C@H]2OC(=O)COCC(=O)O[C@H]2CCCC[C@@H]2O1.
What is the InChIKey of (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone?
The InChIKey is ZROJSOWIZBVMJI-RUPPMWDTSA-N. The full InChI is InChI=1S/C20H28O10/c21-17-9-25-11-19(23)29-15-7-3-4-8-16(15)30-20(24)12-26-10-18(22)28-14-6-2-1-5-13(14)27-17/h13-16H,1-12H2/t13-,14-,15+,16+.
What are the key properties of (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone?
(1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone has a molecular weight of 428.43 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone is sourced from PubChem (CID 13402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).