6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione

C28H26O4 — CID 122227213

IUPAC6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione
SMILESCC(C)(C)c1ccc2c(=O)oc3cc4c(cc3c2c1)oc(=O)c1ccc(C(C)(C)C)cc14
InChIInChI=1S/C28H26O4/c1-27(2,3)15-7-9-17-19(11-15)21-13-24-22(14-23(21)31-25(17)29)20-12-16(28(4,5)6)8-10-18(20)26(30)32-24/h7-14H,1-6H3
InChIKeyFYNMGQPLWFKXDX-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.80
Rot. Bonds

About 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione

6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione (PubChem CID 122227213) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione.

Molecular Properties

Compound Name6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione
PubChem CID122227213
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione
SMILESCC(C)(C)c1ccc2c(=O)oc3cc4c(cc3c2c1)oc(=O)c1ccc(C(C)(C)C)cc14
InChIInChI=1S/C28H26O4/c1-27(2,3)15-7-9-17-19(11-15)21-13-24-22(14-23(21)31-25(17)29)20-12-16(28(4,5)6)8-10-18(20)26(30)32-24/h7-14H,1-6H3
InChIKeyFYNMGQPLWFKXDX-UHFFFAOYSA-N
XLogP6.80
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione?
The IUPAC name of 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione (CID 122227213) is 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione.
What is the SMILES notation for 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione?
The canonical SMILES for 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione is CC(C)(C)c1ccc2c(=O)oc3cc4c(cc3c2c1)oc(=O)c1ccc(C(C)(C)C)cc14.
What is the InChIKey of 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione?
The InChIKey is FYNMGQPLWFKXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-27(2,3)15-7-9-17-19(11-15)21-13-24-22(14-23(21)31-25(17)29)20-12-16(28(4,5)6)8-10-18(20)26(30)32-24/h7-14H,1-6H3.
What are the key properties of 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione?
6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione has a molecular weight of 426.51 g/mol, XLogP of 6.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione is sourced from PubChem (CID 122227213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).