4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine

C33H62N2O6 — CID 22873147

IUPAC4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCOCC3CC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C33H62N2O6/c1-5-7-8-9-10-11-12-13-16-19-23-37-27-33-31(39-32(3,4)41-33)30(40-35-22-24-36-26-28(35)6-2)29(38-33)25-34-20-17-14-15-18-21-34/h28-31H,5-27H2,1-4H3/t28?,29-,30+,31-,33-/m0/s1
InChIKeyQFEQLOMAMGSBOX-DUQKYUARSA-N
MW582.87 g/mol
LogP6.46
Rot. Bonds18

About 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine

4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine (PubChem CID 22873147) has the molecular formula C33H62N2O6 and a molecular weight of 582.87 g/mol. Its IUPAC name is 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine.

Molecular Properties

Compound Name4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine
PubChem CID22873147
Molecular FormulaC33H62N2O6
Molecular Weight582.87 g/mol
Exact Mass582.46
IUPAC Name4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCOCC3CC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C33H62N2O6/c1-5-7-8-9-10-11-12-13-16-19-23-37-27-33-31(39-32(3,4)41-33)30(40-35-22-24-36-26-28(35)6-2)29(38-33)25-34-20-17-14-15-18-21-34/h28-31H,5-27H2,1-4H3/t28?,29-,30+,31-,33-/m0/s1
InChIKeyQFEQLOMAMGSBOX-DUQKYUARSA-N
XLogP6.46
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine?
The IUPAC name of 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine (CID 22873147) is 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine.
What is the SMILES notation for 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine?
The canonical SMILES for 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](ON3CCOCC3CC)[C@@H]1OC(C)(C)O2.
What is the InChIKey of 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine?
The InChIKey is QFEQLOMAMGSBOX-DUQKYUARSA-N. The full InChI is InChI=1S/C33H62N2O6/c1-5-7-8-9-10-11-12-13-16-19-23-37-27-33-31(39-32(3,4)41-33)30(40-35-22-24-36-26-28(35)6-2)29(38-33)25-34-20-17-14-15-18-21-34/h28-31H,5-27H2,1-4H3/t28?,29-,30+,31-,33-/m0/s1.
What are the key properties of 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine?
4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine has a molecular weight of 582.87 g/mol, XLogP of 6.46, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxy]-3-ethylmorpholine is sourced from PubChem (CID 22873147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).