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

C25H47NO5 — CID 21134369

IUPAC(3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3CC)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C25H47NO5/c1-5-7-8-9-10-11-12-13-17-28-19-25-23(30-24(3,4)31-25)22(27)21(29-25)18-26-16-14-15-20(26)6-2/h20-23,27H,5-19H2,1-4H3/t20?,21-,22+,23-,25-/m0/s1
InChIKeyXHAFNORVAXAWQF-ZGZMIOHPSA-N
MW441.65 g/mol
LogP4.63
Rot. Bonds14

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

(3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 21134369) has the molecular formula C25H47NO5 and a molecular weight of 441.65 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID21134369
Molecular FormulaC25H47NO5
Molecular Weight441.65 g/mol
Exact Mass441.35
IUPAC Name(3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3CC)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C25H47NO5/c1-5-7-8-9-10-11-12-13-17-28-19-25-23(30-24(3,4)31-25)22(27)21(29-25)18-26-16-14-15-20(26)6-2/h20-23,27H,5-19H2,1-4H3/t20?,21-,22+,23-,25-/m0/s1
InChIKeyXHAFNORVAXAWQF-ZGZMIOHPSA-N
XLogP4.63
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 21134369) is (3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3CC)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of (3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is XHAFNORVAXAWQF-ZGZMIOHPSA-N. The full InChI is InChI=1S/C25H47NO5/c1-5-7-8-9-10-11-12-13-17-28-19-25-23(30-24(3,4)31-25)22(27)21(29-25)18-26-16-14-15-20(26)6-2/h20-23,27H,5-19H2,1-4H3/t20?,21-,22+,23-,25-/m0/s1.
What are the key properties of (3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 441.65 g/mol, XLogP of 4.63, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-3a-(decoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 21134369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).