4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene

C30H36O4 — CID 101377057

IUPAC4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene
SMILESc1ccc2cc3c(cc2c1)OCc1c2ccc(c1CO3)OCCCCCCCCCCCCO2
InChIInChI=1S/C30H36O4/c1-2-4-6-8-12-18-32-28-16-15-27(31-17-11-7-5-3-1)25-21-33-29-19-23-13-9-10-14-24(23)20-30(29)34-22-26(25)28/h9-10,13-16,19-20H,1-8,11-12,17-18,21-22H2
InChIKeyMJTXDMKPUBKRJC-UHFFFAOYSA-N
MW460.61 g/mol
LogP7.98
Rot. Bonds

About 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene

4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene (PubChem CID 101377057) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene.

Molecular Properties

Compound Name4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene
PubChem CID101377057
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene
SMILESc1ccc2cc3c(cc2c1)OCc1c2ccc(c1CO3)OCCCCCCCCCCCCO2
InChIInChI=1S/C30H36O4/c1-2-4-6-8-12-18-32-28-16-15-27(31-17-11-7-5-3-1)25-21-33-29-19-23-13-9-10-14-24(23)20-30(29)34-22-26(25)28/h9-10,13-16,19-20H,1-8,11-12,17-18,21-22H2
InChIKeyMJTXDMKPUBKRJC-UHFFFAOYSA-N
XLogP7.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene?
The IUPAC name of 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene (CID 101377057) is 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene.
What is the SMILES notation for 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene?
The canonical SMILES for 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene is c1ccc2cc3c(cc2c1)OCc1c2ccc(c1CO3)OCCCCCCCCCCCCO2.
What is the InChIKey of 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene?
The InChIKey is MJTXDMKPUBKRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4/c1-2-4-6-8-12-18-32-28-16-15-27(31-17-11-7-5-3-1)25-21-33-29-19-23-13-9-10-14-24(23)20-30(29)34-22-26(25)28/h9-10,13-16,19-20H,1-8,11-12,17-18,21-22H2.
What are the key properties of 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene?
4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene has a molecular weight of 460.61 g/mol, XLogP of 7.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene is sourced from PubChem (CID 101377057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).