1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione

C28H32O8 — CID 5247709

IUPAC1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione
SMILESCC12COC(=O)c3ccc(cc3)C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C(C)(OC1)OC2
InChIInChI=1S/C28H32O8/c1-25-13-31-23(29)19-5-7-20(8-6-19)24(30)32-14-26(2)17-35-28(4,36-18-26)22-11-9-21(10-12-22)27(3,33-15-25)34-16-25/h5-12H,13-18H2,1-4H3
InChIKeyJCCOJVDMSILQMI-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.17
Rot. Bonds

About 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione

1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione (PubChem CID 5247709) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione.

Molecular Properties

Compound Name1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione
PubChem CID5247709
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione
SMILESCC12COC(=O)c3ccc(cc3)C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C(C)(OC1)OC2
InChIInChI=1S/C28H32O8/c1-25-13-31-23(29)19-5-7-20(8-6-19)24(30)32-14-26(2)17-35-28(4,36-18-26)22-11-9-21(10-12-22)27(3,33-15-25)34-16-25/h5-12H,13-18H2,1-4H3
InChIKeyJCCOJVDMSILQMI-UHFFFAOYSA-N
XLogP4.17
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione?
The IUPAC name of 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione (CID 5247709) is 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione.
What is the SMILES notation for 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione?
The canonical SMILES for 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione is CC12COC(=O)c3ccc(cc3)C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C(C)(OC1)OC2.
What is the InChIKey of 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione?
The InChIKey is JCCOJVDMSILQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O8/c1-25-13-31-23(29)19-5-7-20(8-6-19)24(30)32-14-26(2)17-35-28(4,36-18-26)22-11-9-21(10-12-22)27(3,33-15-25)34-16-25/h5-12H,13-18H2,1-4H3.
What are the key properties of 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione?
1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione has a molecular weight of 496.56 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,9,20-tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione is sourced from PubChem (CID 5247709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).