2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone

C40H44O6 — CID 4191695

IUPAC2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone
SMILESCC1(C)C(=O)C=CC(=O)C(C)(C)C23CCC(O2)(c2ccccc23)C(C)(C)C(=O)C=CC(=O)C(C)(C)C23CCC1(O2)c1ccccc13
InChIInChI=1S/C40H44O6/c1-33(2)29(41)17-18-30(42)35(5,6)39-23-24-40(46-39,28-16-12-11-15-27(28)39)36(7,8)32(44)20-19-31(43)34(3,4)38-22-21-37(33,45-38)25-13-9-10-14-26(25)38/h9-20H,21-24H2,1-8H3
InChIKeyKBRNEYQXHMOIJA-UHFFFAOYSA-N
MW620.79 g/mol
LogP7.32
Rot. Bonds

About 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone

2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone (PubChem CID 4191695) has the molecular formula C40H44O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone.

Molecular Properties

Compound Name2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone
PubChem CID4191695
Molecular FormulaC40H44O6
Molecular Weight620.79 g/mol
Exact Mass620.31
IUPAC Name2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone
SMILESCC1(C)C(=O)C=CC(=O)C(C)(C)C23CCC(O2)(c2ccccc23)C(C)(C)C(=O)C=CC(=O)C(C)(C)C23CCC1(O2)c1ccccc13
InChIInChI=1S/C40H44O6/c1-33(2)29(41)17-18-30(42)35(5,6)39-23-24-40(46-39,28-16-12-11-15-27(28)39)36(7,8)32(44)20-19-31(43)34(3,4)38-22-21-37(33,45-38)25-13-9-10-14-26(25)38/h9-20H,21-24H2,1-8H3
InChIKeyKBRNEYQXHMOIJA-UHFFFAOYSA-N
XLogP7.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone?
The IUPAC name of 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone (CID 4191695) is 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone.
What is the SMILES notation for 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone?
The canonical SMILES for 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone is CC1(C)C(=O)C=CC(=O)C(C)(C)C23CCC(O2)(c2ccccc23)C(C)(C)C(=O)C=CC(=O)C(C)(C)C23CCC1(O2)c1ccccc13.
What is the InChIKey of 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone?
The InChIKey is KBRNEYQXHMOIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O6/c1-33(2)29(41)17-18-30(42)35(5,6)39-23-24-40(46-39,28-16-12-11-15-27(28)39)36(7,8)32(44)20-19-31(43)34(3,4)38-22-21-37(33,45-38)25-13-9-10-14-26(25)38/h9-20H,21-24H2,1-8H3.
What are the key properties of 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone?
2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone has a molecular weight of 620.79 g/mol, XLogP of 7.32, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone is sourced from PubChem (CID 4191695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).