22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione

C23H34O4 — CID 102585538

IUPAC22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione
SMILESCC1=C(O)C2=C(CCCCCCCCCCCCCCC(=O)C2)C(=O)C1=O
InChIInChI=1S/C23H34O4/c1-17-21(25)20-16-18(24)14-12-10-8-6-4-2-3-5-7-9-11-13-15-19(20)23(27)22(17)26/h25H,2-16H2,1H3
InChIKeyYNXRXMVOQVGRAN-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.70
Rot. Bonds

About 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione

22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione (PubChem CID 102585538) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione.

Molecular Properties

Compound Name22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione
PubChem CID102585538
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione
SMILESCC1=C(O)C2=C(CCCCCCCCCCCCCCC(=O)C2)C(=O)C1=O
InChIInChI=1S/C23H34O4/c1-17-21(25)20-16-18(24)14-12-10-8-6-4-2-3-5-7-9-11-13-15-19(20)23(27)22(17)26/h25H,2-16H2,1H3
InChIKeyYNXRXMVOQVGRAN-UHFFFAOYSA-N
XLogP5.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione?
The IUPAC name of 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione (CID 102585538) is 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione.
What is the SMILES notation for 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione?
The canonical SMILES for 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione is CC1=C(O)C2=C(CCCCCCCCCCCCCCC(=O)C2)C(=O)C1=O.
What is the InChIKey of 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione?
The InChIKey is YNXRXMVOQVGRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-17-21(25)20-16-18(24)14-12-10-8-6-4-2-3-5-7-9-11-13-15-19(20)23(27)22(17)26/h25H,2-16H2,1H3.
What are the key properties of 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione?
22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione has a molecular weight of 374.52 g/mol, XLogP of 5.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-hydroxy-21-methylbicyclo[16.4.0]docosa-1(18),21-diene-3,19,20-trione is sourced from PubChem (CID 102585538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).