CID 59711439

C22H26O4-2 — CID 59711439

IUPAC—
SMILESC[C-]1C(=C([O-])OC[C@@H]2C(=O)O[C@@H]3CCC[C@H]23)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C22H27O4/c1-10-14-8-15(20-12-6-5-11(7-12)19(14)20)18(10)22(24)25-9-16-13-3-2-4-17(13)26-21(16)23/h5-6,11-17,19-20,24H,2-4,7-9H2,1H3/q-1/p-1/t11?,12?,13-,14?,15?,16+,17-,19?,20?/m1/s1
InChIKeyHKLXQWLMHCHYCJ-HYYKQQIFSA-M
MW354.45 g/mol
LogP2.60
Rot. Bonds3

About CID 59711439

CID 59711439 (PubChem CID 59711439) has the molecular formula C22H26O4-2 and a molecular weight of 354.45 g/mol.

Molecular Properties

Compound NameCID 59711439
PubChem CID59711439
Molecular FormulaC22H26O4-2
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name—
SMILESC[C-]1C(=C([O-])OC[C@@H]2C(=O)O[C@@H]3CCC[C@H]23)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C22H27O4/c1-10-14-8-15(20-12-6-5-11(7-12)19(14)20)18(10)22(24)25-9-16-13-3-2-4-17(13)26-21(16)23/h5-6,11-17,19-20,24H,2-4,7-9H2,1H3/q-1/p-1/t11?,12?,13-,14?,15?,16+,17-,19?,20?/m1/s1
InChIKeyHKLXQWLMHCHYCJ-HYYKQQIFSA-M
XLogP2.60
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59711439?
The IUPAC name of CID 59711439 (CID 59711439) is not available.
What is the SMILES notation for CID 59711439?
The canonical SMILES for CID 59711439 is C[C-]1C(=C([O-])OC[C@@H]2C(=O)O[C@@H]3CCC[C@H]23)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of CID 59711439?
The InChIKey is HKLXQWLMHCHYCJ-HYYKQQIFSA-M. The full InChI is InChI=1S/C22H27O4/c1-10-14-8-15(20-12-6-5-11(7-12)19(14)20)18(10)22(24)25-9-16-13-3-2-4-17(13)26-21(16)23/h5-6,11-17,19-20,24H,2-4,7-9H2,1H3/q-1/p-1/t11?,12?,13-,14?,15?,16+,17-,19?,20?/m1/s1.
What are the key properties of CID 59711439?
CID 59711439 has a molecular weight of 354.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59711439 is sourced from PubChem (CID 59711439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).