(11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione

C25H38O4 — CID 11281105

IUPAC(11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione
SMILESCOc1cc2oc(=O)c1C(=O)CCCCCCCC/C=C/CCCCCCCC2
InChIInChI=1S/C25H38O4/c1-28-23-20-21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(26)24(23)25(27)29-21/h2-3,20H,4-19H2,1H3/b3-2+
InChIKeyPVVMEWYYIGMUNH-NSCUHMNNSA-N
MW402.58 g/mol
LogP6.79
Rot. Bonds1

About (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione

(11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione (PubChem CID 11281105) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione.

Molecular Properties

Compound Name(11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione
PubChem CID11281105
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione
SMILESCOc1cc2oc(=O)c1C(=O)CCCCCCCC/C=C/CCCCCCCC2
InChIInChI=1S/C25H38O4/c1-28-23-20-21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(26)24(23)25(27)29-21/h2-3,20H,4-19H2,1H3/b3-2+
InChIKeyPVVMEWYYIGMUNH-NSCUHMNNSA-N
XLogP6.79
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione?
The IUPAC name of (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione (CID 11281105) is (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione.
What is the SMILES notation for (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione?
The canonical SMILES for (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione is COc1cc2oc(=O)c1C(=O)CCCCCCCC/C=C/CCCCCCCC2.
What is the InChIKey of (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione?
The InChIKey is PVVMEWYYIGMUNH-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H38O4/c1-28-23-20-21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(26)24(23)25(27)29-21/h2-3,20H,4-19H2,1H3/b3-2+.
What are the key properties of (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione?
(11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione has a molecular weight of 402.58 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-24-methoxy-22-oxabicyclo[19.2.2]pentacosa-1(24),11,21(25)-triene-2,23-dione is sourced from PubChem (CID 11281105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).