1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone

C24H8F2O6 — CID 146318556

IUPAC1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)C1(F)c2ccccc2C3(F)c2c1ccc1c2C(=O)OC1=O
InChIInChI=1S/C24H8F2O6/c25-23-12-3-1-2-4-13(12)24(26,16-8-11-10(7-15(16)23)20(28)31-21(11)29)18-14(23)6-5-9-17(18)22(30)32-19(9)27/h1-8H
InChIKeyRJYCZBAYSKJFLE-UHFFFAOYSA-N
MW430.32 g/mol
LogP3.46
Rot. Bonds

About 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone

1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone (PubChem CID 146318556) has the molecular formula C24H8F2O6 and a molecular weight of 430.32 g/mol. Its IUPAC name is 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone.

Molecular Properties

Compound Name1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone
PubChem CID146318556
Molecular FormulaC24H8F2O6
Molecular Weight430.32 g/mol
Exact Mass430.03
IUPAC Name1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)C1(F)c2ccccc2C3(F)c2c1ccc1c2C(=O)OC1=O
InChIInChI=1S/C24H8F2O6/c25-23-12-3-1-2-4-13(12)24(26,16-8-11-10(7-15(16)23)20(28)31-21(11)29)18-14(23)6-5-9-17(18)22(30)32-19(9)27/h1-8H
InChIKeyRJYCZBAYSKJFLE-UHFFFAOYSA-N
XLogP3.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone?
The IUPAC name of 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone (CID 146318556) is 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone.
What is the SMILES notation for 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone?
The canonical SMILES for 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone is O=C1OC(=O)c2cc3c(cc21)C1(F)c2ccccc2C3(F)c2c1ccc1c2C(=O)OC1=O.
What is the InChIKey of 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone?
The InChIKey is RJYCZBAYSKJFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8F2O6/c25-23-12-3-1-2-4-13(12)24(26,16-8-11-10(7-15(16)23)20(28)31-21(11)29)18-14(23)6-5-9-17(18)22(30)32-19(9)27/h1-8H.
What are the key properties of 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone?
1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone has a molecular weight of 430.32 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-difluoro-5,16-dioxaheptacyclo[9.9.6.02,10.03,7.012,20.014,18.021,26]hexacosa-2(10),3(7),8,12(20),13,18,21,23,25-nonaene-4,6,15,17-tetrone is sourced from PubChem (CID 146318556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).