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

C33H62N2O5 — CID 22873151

IUPAC1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpyrrolidin-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](ON3CCCC3CC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C33H62N2O5/c1-5-7-8-9-10-11-12-13-16-19-25-36-27-33-31(38-32(3,4)40-33)30(39-35-24-20-21-28(35)6-2)29(37-33)26-34-22-17-14-15-18-23-34/h28-31H,5-27H2,1-4H3/t28?,29-,30+,31-,33-/m0/s1
InChIKeyZWIWYWRNRYZRHM-DUQKYUARSA-N
MW566.87 g/mol
LogP7.22
Rot. Bonds18

About 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane (PubChem CID 22873151) has the molecular formula C33H62N2O5 and a molecular weight of 566.87 g/mol. Its IUPAC name is 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane
PubChem CID22873151
Molecular FormulaC33H62N2O5
Molecular Weight566.87 g/mol
Exact Mass566.47
IUPAC Name1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpyrrolidin-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](ON3CCCC3CC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C33H62N2O5/c1-5-7-8-9-10-11-12-13-16-19-25-36-27-33-31(38-32(3,4)40-33)30(39-35-24-20-21-28(35)6-2)29(37-33)26-34-22-17-14-15-18-23-34/h28-31H,5-27H2,1-4H3/t28?,29-,30+,31-,33-/m0/s1
InChIKeyZWIWYWRNRYZRHM-DUQKYUARSA-N
XLogP7.22
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane (CID 22873151) is 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpyrrolidin-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-ethylpyrrolidin-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-ethylpyrrolidin-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](ON3CCCC3CC)[C@@H]1OC(C)(C)O2.
What is the InChIKey of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpyrrolidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane?
The InChIKey is ZWIWYWRNRYZRHM-DUQKYUARSA-N. The full InChI is InChI=1S/C33H62N2O5/c1-5-7-8-9-10-11-12-13-16-19-25-36-27-33-31(38-32(3,4)40-33)30(39-35-24-20-21-28(35)6-2)29(37-33)26-34-22-17-14-15-18-23-34/h28-31H,5-27H2,1-4H3/t28?,29-,30+,31-,33-/m0/s1.
What are the key properties of 1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpyrrolidin-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-ethylpyrrolidin-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 566.87 g/mol, XLogP of 7.22, 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-ethylpyrrolidin-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 22873151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).