1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate

C29H52N2O6 — CID 129212703

IUPAC1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate
SMILESCON1C(C)(C)CCC(OC(=O)C2CCC(C(=O)OC3CCC(C)(C)N(O)C(C)(C)C3)CC2)CC1(C)C
InChIInChI=1S/C29H52N2O6/c1-26(2)16-14-22(18-28(5,6)30(26)34)36-24(32)20-10-12-21(13-11-20)25(33)37-23-15-17-27(3,4)31(35-9)29(7,8)19-23/h20-23,34H,10-19H2,1-9H3
InChIKeyOAEQWGPKDVBXQC-UHFFFAOYSA-N
MW524.74 g/mol
LogP5.65
Rot. Bonds5

About 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate

1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate (PubChem CID 129212703) has the molecular formula C29H52N2O6 and a molecular weight of 524.74 g/mol. Its IUPAC name is 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate
PubChem CID129212703
Molecular FormulaC29H52N2O6
Molecular Weight524.74 g/mol
Exact Mass524.38
IUPAC Name1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate
SMILESCON1C(C)(C)CCC(OC(=O)C2CCC(C(=O)OC3CCC(C)(C)N(O)C(C)(C)C3)CC2)CC1(C)C
InChIInChI=1S/C29H52N2O6/c1-26(2)16-14-22(18-28(5,6)30(26)34)36-24(32)20-10-12-21(13-11-20)25(33)37-23-15-17-27(3,4)31(35-9)29(7,8)19-23/h20-23,34H,10-19H2,1-9H3
InChIKeyOAEQWGPKDVBXQC-UHFFFAOYSA-N
XLogP5.65
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate (CID 129212703) is 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate is CON1C(C)(C)CCC(OC(=O)C2CCC(C(=O)OC3CCC(C)(C)N(O)C(C)(C)C3)CC2)CC1(C)C.
What is the InChIKey of 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate?
The InChIKey is OAEQWGPKDVBXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O6/c1-26(2)16-14-22(18-28(5,6)30(26)34)36-24(32)20-10-12-21(13-11-20)25(33)37-23-15-17-27(3,4)31(35-9)29(7,8)19-23/h20-23,34H,10-19H2,1-9H3.
What are the key properties of 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate?
1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate has a molecular weight of 524.74 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 4-O-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 129212703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).