2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione

C28H32O4 — CID 123657286

IUPAC2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione
SMILESO=C1CCCCC=CCc2ccccc2OC(=O)CCCCC=CCc2ccccc2O1
InChIInChI=1S/C28H32O4/c29-27-21-9-5-1-3-7-15-23-17-11-13-19-25(23)32-28(30)22-10-6-2-4-8-16-24-18-12-14-20-26(24)31-27/h3-4,7-8,11-14,17-20H,1-2,5-6,9-10,15-16,21-22H2
InChIKeyXEYZMVQPIDNMEL-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.53
Rot. Bonds

About 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione

2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione (PubChem CID 123657286) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione.

Molecular Properties

Compound Name2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione
PubChem CID123657286
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione
SMILESO=C1CCCCC=CCc2ccccc2OC(=O)CCCCC=CCc2ccccc2O1
InChIInChI=1S/C28H32O4/c29-27-21-9-5-1-3-7-15-23-17-11-13-19-25(23)32-28(30)22-10-6-2-4-8-16-24-18-12-14-20-26(24)31-27/h3-4,7-8,11-14,17-20H,1-2,5-6,9-10,15-16,21-22H2
InChIKeyXEYZMVQPIDNMEL-UHFFFAOYSA-N
XLogP6.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175246292
(10E)-1-oxacyclotridec-10-ene-2,13-dione
CID 172810231
4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione
CID 544264
(14Z)-1-oxacyclooctadec-14-ene-2,18-dione
CID 156873588
1,4-dihydronaphthalene;1,2,3,4-tetrahydronaphthalene
CID 144945752
(13E)-2,5-dioxatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,13,16,18-heptaene
CID 15416999
3H-1-benzofuran-2-one;phosphorous acid
CID 161350819
(3Z,7Z)-cyclododeca-3,7-dien-1-one
CID 69032820
(3Z)-cyclododec-3-en-1-one
CID 18348362
(10E)-1-oxacyclotridec-10-en-2-one
CID 14539994
(10Z)-1-oxacycloheptadec-10-en-2-one
CID 5355293

Frequently Asked Questions

What is the IUPAC name of 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione?
The IUPAC name of 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione (CID 123657286) is 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione.
What is the SMILES notation for 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione?
The canonical SMILES for 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione is O=C1CCCCC=CCc2ccccc2OC(=O)CCCCC=CCc2ccccc2O1.
What is the InChIKey of 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione?
The InChIKey is XEYZMVQPIDNMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c29-27-21-9-5-1-3-7-15-23-17-11-13-19-25(23)32-28(30)22-10-6-2-4-8-16-24-18-12-14-20-26(24)31-27/h3-4,7-8,11-14,17-20H,1-2,5-6,9-10,15-16,21-22H2.
What are the key properties of 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione?
2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione has a molecular weight of 432.56 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione is sourced from PubChem (CID 123657286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).