8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione

C34H20O4 — CID 59760668

IUPAC8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
SMILESO=c1oc2ccccc2c2c3ccccc3c(c3ccccc3oc(=O)c3ccccc13)c1ccccc12
InChIInChI=1S/C34H20O4/c35-33-25-15-5-6-16-26(25)34(36)38-30-20-10-8-18-28(30)32-22-12-2-1-11-21(22)31(23-13-3-4-14-24(23)32)27-17-7-9-19-29(27)37-33/h1-20H
InChIKeyIVZKRDCSUDTBFL-UHFFFAOYSA-N
MW492.53 g/mol
LogP8.20
Rot. Bonds

About 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione

8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione (PubChem CID 59760668) has the molecular formula C34H20O4 and a molecular weight of 492.53 g/mol. Its IUPAC name is 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione.

Molecular Properties

Compound Name8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
PubChem CID59760668
Molecular FormulaC34H20O4
Molecular Weight492.53 g/mol
Exact Mass492.14
IUPAC Name8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
SMILESO=c1oc2ccccc2c2c3ccccc3c(c3ccccc3oc(=O)c3ccccc13)c1ccccc12
InChIInChI=1S/C34H20O4/c35-33-25-15-5-6-16-26(25)34(36)38-30-20-10-8-18-28(30)32-22-12-2-1-11-21(22)31(23-13-3-4-14-24(23)32)27-17-7-9-19-29(27)37-33/h1-20H
InChIKeyIVZKRDCSUDTBFL-UHFFFAOYSA-N
XLogP8.20
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione?
The IUPAC name of 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione (CID 59760668) is 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione.
What is the SMILES notation for 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione?
The canonical SMILES for 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione is O=c1oc2ccccc2c2c3ccccc3c(c3ccccc3oc(=O)c3ccccc13)c1ccccc12.
What is the InChIKey of 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione?
The InChIKey is IVZKRDCSUDTBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O4/c35-33-25-15-5-6-16-26(25)34(36)38-30-20-10-8-18-28(30)32-22-12-2-1-11-21(22)31(23-13-3-4-14-24(23)32)27-17-7-9-19-29(27)37-33/h1-20H.
What are the key properties of 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione?
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione has a molecular weight of 492.53 g/mol, XLogP of 8.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione is sourced from PubChem (CID 59760668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).