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

C35H66N2O5 — CID 22873155

IUPAC1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCCCC3CCC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C35H66N2O5/c1-5-7-8-9-10-11-12-13-16-21-27-38-29-35-33(40-34(3,4)42-35)32(41-37-26-20-17-23-30(37)22-6-2)31(39-35)28-36-24-18-14-15-19-25-36/h30-33H,5-29H2,1-4H3/t30?,31-,32+,33-,35-/m0/s1
InChIKeyDGKRVFXRHLEIQW-OVVLKEGFSA-N
MW594.92 g/mol
LogP8.00
Rot. Bonds19

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

1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane (PubChem CID 22873155) has the molecular formula C35H66N2O5 and a molecular weight of 594.92 g/mol. Its IUPAC name is 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-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)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane
PubChem CID22873155
Molecular FormulaC35H66N2O5
Molecular Weight594.92 g/mol
Exact Mass594.50
IUPAC Name1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCCCC3CCC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C35H66N2O5/c1-5-7-8-9-10-11-12-13-16-21-27-38-29-35-33(40-34(3,4)42-35)32(41-37-26-20-17-23-30(37)22-6-2)31(39-35)28-36-24-18-14-15-19-25-36/h30-33H,5-29H2,1-4H3/t30?,31-,32+,33-,35-/m0/s1
InChIKeyDGKRVFXRHLEIQW-OVVLKEGFSA-N
XLogP8.00
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 58.00
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)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-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)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-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)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane (CID 22873155) is 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-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)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-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)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCCCC3CCC)[C@@H]1OC(C)(C)O2.
What is the InChIKey of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane?
The InChIKey is DGKRVFXRHLEIQW-OVVLKEGFSA-N. The full InChI is InChI=1S/C35H66N2O5/c1-5-7-8-9-10-11-12-13-16-21-27-38-29-35-33(40-34(3,4)42-35)32(41-37-26-20-17-23-30(37)22-6-2)31(39-35)28-36-24-18-14-15-19-25-36/h30-33H,5-29H2,1-4H3/t30?,31-,32+,33-,35-/m0/s1.
What are the key properties of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane?
1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane has a molecular weight of 594.92 g/mol, XLogP of 8.00, 19 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)-2,2-dimethyl-6-(2-propylpiperidin-1-yl)oxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane is sourced from PubChem (CID 22873155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).