5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

C34H48O7 — CID 139987103

IUPAC5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCOC1C2C(=O)OC(=O)C2c2ccccc2C1C1CC(=O)OC1=O
InChIInChI=1S/C34H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-39-31-28(26-23-27(35)40-32(26)36)24-20-17-18-21-25(24)29-30(31)34(38)41-33(29)37/h17-18,20-21,26,28-31H,2-16,19,22-23H2,1H3
InChIKeyOWORNFXSNRQVTG-UHFFFAOYSA-N
MW568.75 g/mol
LogP7.30
Rot. Bonds19

About 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 139987103) has the molecular formula C34H48O7 and a molecular weight of 568.75 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID139987103
Molecular FormulaC34H48O7
Molecular Weight568.75 g/mol
Exact Mass568.34
IUPAC Name5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCOC1C2C(=O)OC(=O)C2c2ccccc2C1C1CC(=O)OC1=O
InChIInChI=1S/C34H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-39-31-28(26-23-27(35)40-32(26)36)24-20-17-18-21-25(24)29-30(31)34(38)41-33(29)37/h17-18,20-21,26,28-31H,2-16,19,22-23H2,1H3
InChIKeyOWORNFXSNRQVTG-UHFFFAOYSA-N
XLogP7.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 139987103) is 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is CCCCCCCCCCCCCCCCCCOC1C2C(=O)OC(=O)C2c2ccccc2C1C1CC(=O)OC1=O.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is OWORNFXSNRQVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-39-31-28(26-23-27(35)40-32(26)36)24-20-17-18-21-25(24)29-30(31)34(38)41-33(29)37/h17-18,20-21,26,28-31H,2-16,19,22-23H2,1H3.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 568.75 g/mol, XLogP of 7.30, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxooxolan-3-yl)-4-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 139987103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).