[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate

C30H47N3O8 — CID 11757893

IUPAC[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C30H47N3O8/c1-4-5-6-7-8-9-10-13-20-37-22-30-27(40-29(2,3)41-30)26(25(39-30)21-32-18-11-12-19-32)38-28(34)31-23-14-16-24(17-15-23)33(35)36/h14-17,25-27H,4-13,18-22H2,1-3H3,(H,31,34)/t25-,26+,27-,30-/m0/s1
InChIKeyAHDLXQIOMKKNKV-OWWCKCFISA-N
MW577.72 g/mol
LogP6.01
Rot. Bonds16

About [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate

[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate (PubChem CID 11757893) has the molecular formula C30H47N3O8 and a molecular weight of 577.72 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
PubChem CID11757893
Molecular FormulaC30H47N3O8
Molecular Weight577.72 g/mol
Exact Mass577.34
IUPAC Name[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C30H47N3O8/c1-4-5-6-7-8-9-10-13-20-37-22-30-27(40-29(2,3)41-30)26(25(39-30)21-32-18-11-12-19-32)38-28(34)31-23-14-16-24(17-15-23)33(35)36/h14-17,25-27H,4-13,18-22H2,1-3H3,(H,31,34)/t25-,26+,27-,30-/m0/s1
InChIKeyAHDLXQIOMKKNKV-OWWCKCFISA-N
XLogP6.01
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate (CID 11757893) is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate is CCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The InChIKey is AHDLXQIOMKKNKV-OWWCKCFISA-N. The full InChI is InChI=1S/C30H47N3O8/c1-4-5-6-7-8-9-10-13-20-37-22-30-27(40-29(2,3)41-30)26(25(39-30)21-32-18-11-12-19-32)38-28(34)31-23-14-16-24(17-15-23)33(35)36/h14-17,25-27H,4-13,18-22H2,1-3H3,(H,31,34)/t25-,26+,27-,30-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate has a molecular weight of 577.72 g/mol, XLogP of 6.01, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 11757893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).