(12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione

C20H18O5 — CID 24828675

IUPAC(12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione
SMILESO=C1CCc2ccccc2OC(=O)c2ccccc2OC/C=C/CO1
InChIInChI=1S/C20H18O5/c21-19-12-11-15-7-1-3-9-17(15)25-20(22)16-8-2-4-10-18(16)23-13-5-6-14-24-19/h1-10H,11-14H2/b6-5+
InChIKeyPMROOUSYBLLEEM-AATRIKPKSA-N
MW338.36 g/mol
LogP3.33
Rot. Bonds

About (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione

(12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione (PubChem CID 24828675) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione.

Molecular Properties

Compound Name(12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione
PubChem CID24828675
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione
SMILESO=C1CCc2ccccc2OC(=O)c2ccccc2OC/C=C/CO1
InChIInChI=1S/C20H18O5/c21-19-12-11-15-7-1-3-9-17(15)25-20(22)16-8-2-4-10-18(16)23-13-5-6-14-24-19/h1-10H,11-14H2/b6-5+
InChIKeyPMROOUSYBLLEEM-AATRIKPKSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione with MolForge

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Related Compounds

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11H-benzo[c][1]benzoxepin-6-one
CID 827435
(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
CID 177446883
2-benzofuran-1,3-dione
CID 163894732
2-benzofuran-1,3-dione
CID 123741998
(5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
CID 121015196
3H-1-benzofuran-2-one;phosphorous acid
CID 161350819
8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,10,12,14-heptaene
CID 70373650
7H-benzo[d][1]benzoxepin-6-one
CID 149159158
3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]
CID 160956069
biphenylene;9H-xanthene
CID 69049558

Frequently Asked Questions

What is the IUPAC name of (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione?
The IUPAC name of (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione (CID 24828675) is (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione.
What is the SMILES notation for (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione?
The canonical SMILES for (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione is O=C1CCc2ccccc2OC(=O)c2ccccc2OC/C=C/CO1.
What is the InChIKey of (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione?
The InChIKey is PMROOUSYBLLEEM-AATRIKPKSA-N. The full InChI is InChI=1S/C20H18O5/c21-19-12-11-15-7-1-3-9-17(15)25-20(22)16-8-2-4-10-18(16)23-13-5-6-14-24-19/h1-10H,11-14H2/b6-5+.
What are the key properties of (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione?
(12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione has a molecular weight of 338.36 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione is sourced from PubChem (CID 24828675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).