1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane

C34H64N2O5 — CID 22873149

IUPAC1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCCCC3CC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C34H64N2O5/c1-5-7-8-9-10-11-12-13-16-21-26-37-28-34-32(39-33(3,4)41-34)31(40-36-25-20-17-22-29(36)6-2)30(38-34)27-35-23-18-14-15-19-24-35/h29-32H,5-28H2,1-4H3/t29?,30-,31+,32-,34-/m0/s1
InChIKeyWHGPASJBAMJNCR-WUVJQHTHSA-N
MW580.90 g/mol
LogP7.61
Rot. Bonds18

About 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane

1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane (PubChem CID 22873149) has the molecular formula C34H64N2O5 and a molecular weight of 580.90 g/mol. Its IUPAC name is 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane
PubChem CID22873149
Molecular FormulaC34H64N2O5
Molecular Weight580.90 g/mol
Exact Mass580.48
IUPAC Name1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCCCC3CC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C34H64N2O5/c1-5-7-8-9-10-11-12-13-16-21-26-37-28-34-32(39-33(3,4)41-34)31(40-36-25-20-17-22-29(36)6-2)30(38-34)27-35-23-18-14-15-19-24-35/h29-32H,5-28H2,1-4H3/t29?,30-,31+,32-,34-/m0/s1
InChIKeyWHGPASJBAMJNCR-WUVJQHTHSA-N
XLogP7.61
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane?
The IUPAC name of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane (CID 22873149) is 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane.
What is the SMILES notation for 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane?
The canonical SMILES for 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCCCC3CC)[C@@H]1OC(C)(C)O2.
What is the InChIKey of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane?
The InChIKey is WHGPASJBAMJNCR-WUVJQHTHSA-N. The full InChI is InChI=1S/C34H64N2O5/c1-5-7-8-9-10-11-12-13-16-21-26-37-28-34-32(39-33(3,4)41-34)31(40-36-25-20-17-22-29(36)6-2)30(38-34)27-35-23-18-14-15-19-24-35/h29-32H,5-28H2,1-4H3/t29?,30-,31+,32-,34-/m0/s1.
What are the key properties of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane?
1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane has a molecular weight of 580.90 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane is sourced from PubChem (CID 22873149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).