21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione

C30H30O4 — CID 100954277

IUPAC21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione
SMILESO=C1OCCCCCCCCOC(=O)C23C4c5ccccc5C5C6c7ccccc7C4C2C16C53
InChIInChI=1S/C30H30O4/c31-27-29-23-19-13-7-5-11-17(19)22-24-20-14-8-6-12-18(20)21(23)25(29)30(24,26(22)29)28(32)34-16-10-4-2-1-3-9-15-33-27/h5-8,11-14,21-26H,1-4,9-10,15-16H2
InChIKeyFGCJZOOHTWVYMC-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.43
Rot. Bonds

About 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione

21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione (PubChem CID 100954277) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione.

Molecular Properties

Compound Name21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione
PubChem CID100954277
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Name21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione
SMILESO=C1OCCCCCCCCOC(=O)C23C4c5ccccc5C5C6c7ccccc7C4C2C16C53
InChIInChI=1S/C30H30O4/c31-27-29-23-19-13-7-5-11-17(19)22-24-20-14-8-6-12-18(20)21(23)25(29)30(24,26(22)29)28(32)34-16-10-4-2-1-3-9-15-33-27/h5-8,11-14,21-26H,1-4,9-10,15-16H2
InChIKeyFGCJZOOHTWVYMC-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione?
The IUPAC name of 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione (CID 100954277) is 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione.
What is the SMILES notation for 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione?
The canonical SMILES for 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione is O=C1OCCCCCCCCOC(=O)C23C4c5ccccc5C5C6c7ccccc7C4C2C16C53.
What is the InChIKey of 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione?
The InChIKey is FGCJZOOHTWVYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4/c31-27-29-23-19-13-7-5-11-17(19)22-24-20-14-8-6-12-18(20)21(23)25(29)30(24,26(22)29)28(32)34-16-10-4-2-1-3-9-15-33-27/h5-8,11-14,21-26H,1-4,9-10,15-16H2.
What are the key properties of 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione?
21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione has a molecular weight of 454.57 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,30-dioxaoctacyclo[17.12.1.01,10.02,19.03,18.04,9.011,32.012,17]dotriaconta-4,6,8,12,14,16-hexaene-20,31-dione is sourced from PubChem (CID 100954277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).