4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene

C48H24O12 — CID 139042832

IUPAC4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene
SMILESc1occ2c1-c1cocc1-c1cocc1-c1cocc1-2.c1occ2c1-c1cocc1-c1cocc1-c1cocc1-2.c1occ2c1-c1cocc1-c1cocc1-c1cocc1-2
InChIInChI=1S/3C16H8O4/c3*1-9-10(2-17-1)12-4-19-6-14(12)16-8-20-7-15(16)13-5-18-3-11(9)13/h3*1-8H
InChIKeyMBTPDPDKCBOJNZ-UHFFFAOYSA-N
MW792.71 g/mol
LogP15.12
Rot. Bonds

About 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene

4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene (PubChem CID 139042832) has the molecular formula C48H24O12 and a molecular weight of 792.71 g/mol. Its IUPAC name is 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene.

Molecular Properties

Compound Name4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene
PubChem CID139042832
Molecular FormulaC48H24O12
Molecular Weight792.71 g/mol
Exact Mass792.13
IUPAC Name4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene
SMILESc1occ2c1-c1cocc1-c1cocc1-c1cocc1-2.c1occ2c1-c1cocc1-c1cocc1-c1cocc1-2.c1occ2c1-c1cocc1-c1cocc1-c1cocc1-2
InChIInChI=1S/3C16H8O4/c3*1-9-10(2-17-1)12-4-19-6-14(12)16-8-20-7-15(16)13-5-18-3-11(9)13/h3*1-8H
InChIKeyMBTPDPDKCBOJNZ-UHFFFAOYSA-N
XLogP15.12
TPSA157.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.71
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene with MolForge

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Related Compounds

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CID 22960204
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CID 150692512
4-(2-fluorophenyl)furan-3-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene?
The IUPAC name of 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene (CID 139042832) is 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene.
What is the SMILES notation for 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene?
The canonical SMILES for 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene is c1occ2c1-c1cocc1-c1cocc1-c1cocc1-2.c1occ2c1-c1cocc1-c1cocc1-c1cocc1-2.c1occ2c1-c1cocc1-c1cocc1-c1cocc1-2.
What is the InChIKey of 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene?
The InChIKey is MBTPDPDKCBOJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H8O4/c3*1-9-10(2-17-1)12-4-19-6-14(12)16-8-20-7-15(16)13-5-18-3-11(9)13/h3*1-8H.
What are the key properties of 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene?
4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene has a molecular weight of 792.71 g/mol, XLogP of 15.12, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19-tetraoxapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(20),2,5,7,10,12,15,17-octaene is sourced from PubChem (CID 139042832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).