dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate

C64H68O8 — CID 102211825

IUPACdimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C2C(C(C)(C)C)=CC13Cc1cc(C(C)(C)C)cc4c1OC1(C4)C(=O)C4(C=C(C(C)(C)C)C1C(c1ccccc1)=C4C(=O)OC)Cc1cc(C(C)(C)C)cc4c1OC2(C4)C3=O
InChIInChI=1S/C64H68O8/c1-57(2,3)41-25-37-29-61-33-43(59(7,8)9)48(46(49(61)53(65)69-13)36-23-19-16-20-24-36)64(55(61)67)32-40-28-42(58(4,5)6)26-38(52(40)72-64)30-62-34-44(60(10,11)12)47(63(56(62)68)31-39(27-41)51(37)71-63)45(50(62)54(66)70-14)35-21-17-15-18-22-35/h15-28,33-34,47-48H,29-32H2,1-14H3
InChIKeyNKNYKUPKWFMHHN-UHFFFAOYSA-N
MW965.24 g/mol
LogP12.02
Rot. Bonds4

About dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate

dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate (PubChem CID 102211825) has the molecular formula C64H68O8 and a molecular weight of 965.24 g/mol. Its IUPAC name is dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate
PubChem CID102211825
Molecular FormulaC64H68O8
Molecular Weight965.24 g/mol
Exact Mass964.49
IUPAC Namedimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C2C(C(C)(C)C)=CC13Cc1cc(C(C)(C)C)cc4c1OC1(C4)C(=O)C4(C=C(C(C)(C)C)C1C(c1ccccc1)=C4C(=O)OC)Cc1cc(C(C)(C)C)cc4c1OC2(C4)C3=O
InChIInChI=1S/C64H68O8/c1-57(2,3)41-25-37-29-61-33-43(59(7,8)9)48(46(49(61)53(65)69-13)36-23-19-16-20-24-36)64(55(61)67)32-40-28-42(58(4,5)6)26-38(52(40)72-64)30-62-34-44(60(10,11)12)47(63(56(62)68)31-39(27-41)51(37)71-63)45(50(62)54(66)70-14)35-21-17-15-18-22-35/h15-28,33-34,47-48H,29-32H2,1-14H3
InChIKeyNKNYKUPKWFMHHN-UHFFFAOYSA-N
XLogP12.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.24
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate?
The IUPAC name of dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate (CID 102211825) is dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate.
What is the SMILES notation for dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate?
The canonical SMILES for dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate is COC(=O)C1=C(c2ccccc2)C2C(C(C)(C)C)=CC13Cc1cc(C(C)(C)C)cc4c1OC1(C4)C(=O)C4(C=C(C(C)(C)C)C1C(c1ccccc1)=C4C(=O)OC)Cc1cc(C(C)(C)C)cc4c1OC2(C4)C3=O.
What is the InChIKey of dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate?
The InChIKey is NKNYKUPKWFMHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68O8/c1-57(2,3)41-25-37-29-61-33-43(59(7,8)9)48(46(49(61)53(65)69-13)36-23-19-16-20-24-36)64(55(61)67)32-40-28-42(58(4,5)6)26-38(52(40)72-64)30-62-34-44(60(10,11)12)47(63(56(62)68)31-39(27-41)51(37)71-63)45(50(62)54(66)70-14)35-21-17-15-18-22-35/h15-28,33-34,47-48H,29-32H2,1-14H3.
What are the key properties of dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate?
dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate has a molecular weight of 965.24 g/mol, XLogP of 12.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,18,28,32-tetratert-butyl-30,33-dioxo-12,25-diphenyl-9,22-dioxanonacyclo[22.2.2.211,14.11,23.17,10.110,14.120,23.03,8.016,21]tetratriaconta-3(8),4,6,12,16(21),17,19,25,27,31-decaene-13,26-dicarboxylate is sourced from PubChem (CID 102211825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).