[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate

C33H54N2O6 — CID 10008303

IUPAC[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C33H54N2O6/c1-4-5-6-7-8-9-10-11-12-19-24-37-26-33-30(40-32(2,3)41-33)29(28(39-33)25-35-22-17-14-18-23-35)38-31(36)34-27-20-15-13-16-21-27/h13,15-16,20-21,28-30H,4-12,14,17-19,22-26H2,1-3H3,(H,34,36)/t28-,29+,30-,33-/m0/s1
InChIKeyCDBANJLHDPYZRI-MJOCGKAJSA-N
MW574.80 g/mol
LogP7.27
Rot. Bonds17

About [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate

[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (PubChem CID 10008303) has the molecular formula C33H54N2O6 and a molecular weight of 574.80 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
PubChem CID10008303
Molecular FormulaC33H54N2O6
Molecular Weight574.80 g/mol
Exact Mass574.40
IUPAC Name[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C33H54N2O6/c1-4-5-6-7-8-9-10-11-12-19-24-37-26-33-30(40-32(2,3)41-33)29(28(39-33)25-35-22-17-14-18-23-35)38-31(36)34-27-20-15-13-16-21-27/h13,15-16,20-21,28-30H,4-12,14,17-19,22-26H2,1-3H3,(H,34,36)/t28-,29+,30-,33-/m0/s1
InChIKeyCDBANJLHDPYZRI-MJOCGKAJSA-N
XLogP7.27
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 57.27
H-Bond Donors ≤ 51
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 [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (CID 10008303) is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The InChIKey is CDBANJLHDPYZRI-MJOCGKAJSA-N. The full InChI is InChI=1S/C33H54N2O6/c1-4-5-6-7-8-9-10-11-12-19-24-37-26-33-30(40-32(2,3)41-33)29(28(39-33)25-35-22-17-14-18-23-35)38-31(36)34-27-20-15-13-16-21-27/h13,15-16,20-21,28-30H,4-12,14,17-19,22-26H2,1-3H3,(H,34,36)/t28-,29+,30-,33-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate has a molecular weight of 574.80 g/mol, XLogP of 7.27, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is sourced from PubChem (CID 10008303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).