1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate

C43H74N2O12 — CID 18715868

IUPAC1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate
SMILESCOCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(C)=O)C(=O)OC1CC(C)(C)NC(C)(C)C1)OC2
InChIInChI=1S/C43H74N2O12/c1-27(46)15-30(33(48)56-28-17-39(6,7)44-40(8,9)18-28)31(34(49)57-29-19-41(10,11)45-42(12,13)20-29)16-32(47)51-22-38(4,5)36-54-25-43(26-55-36)23-52-35(53-24-43)37(2,3)21-50-14/h28-31,35-36,44-45H,15-26H2,1-14H3
InChIKeyZRXBEXCJIHRJGC-UHFFFAOYSA-N
MW811.07 g/mol
LogP5.27
Rot. Bonds15

About 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate

1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate (PubChem CID 18715868) has the molecular formula C43H74N2O12 and a molecular weight of 811.07 g/mol. Its IUPAC name is 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate
PubChem CID18715868
Molecular FormulaC43H74N2O12
Molecular Weight811.07 g/mol
Exact Mass810.52
IUPAC Name1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate
SMILESCOCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(C)=O)C(=O)OC1CC(C)(C)NC(C)(C)C1)OC2
InChIInChI=1S/C43H74N2O12/c1-27(46)15-30(33(48)56-28-17-39(6,7)44-40(8,9)18-28)31(34(49)57-29-19-41(10,11)45-42(12,13)20-29)16-32(47)51-22-38(4,5)36-54-25-43(26-55-36)23-52-35(53-24-43)37(2,3)21-50-14/h28-31,35-36,44-45H,15-26H2,1-14H3
InChIKeyZRXBEXCJIHRJGC-UHFFFAOYSA-N
XLogP5.27
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate (CID 18715868) is 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate is COCC(C)(C)C1OCC2(CO1)COC(C(C)(C)COC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(C)=O)C(=O)OC1CC(C)(C)NC(C)(C)C1)OC2.
What is the InChIKey of 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate?
The InChIKey is ZRXBEXCJIHRJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74N2O12/c1-27(46)15-30(33(48)56-28-17-39(6,7)44-40(8,9)18-28)31(34(49)57-29-19-41(10,11)45-42(12,13)20-29)16-32(47)51-22-38(4,5)36-54-25-43(26-55-36)23-52-35(53-24-43)37(2,3)21-50-14/h28-31,35-36,44-45H,15-26H2,1-14H3.
What are the key properties of 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate?
1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate has a molecular weight of 811.07 g/mol, XLogP of 5.27, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 2-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 5-oxohexane-1,2,3-tricarboxylate is sourced from PubChem (CID 18715868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).