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

C27H51NO5 — CID 21134370

IUPAC(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3CC)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H51NO5/c1-5-7-8-9-10-11-12-13-14-15-19-30-21-27-25(32-26(3,4)33-27)24(29)23(31-27)20-28-18-16-17-22(28)6-2/h22-25,29H,5-21H2,1-4H3/t22?,23-,24+,25-,27-/m0/s1
InChIKeyYOPZOOWJEXCJIX-SQSMCYAJSA-N
MW469.71 g/mol
LogP5.41
Rot. Bonds16

About (3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 21134370) has the molecular formula C27H51NO5 and a molecular weight of 469.71 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID21134370
Molecular FormulaC27H51NO5
Molecular Weight469.71 g/mol
Exact Mass469.38
IUPAC Name(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3CC)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H51NO5/c1-5-7-8-9-10-11-12-13-14-15-19-30-21-27-25(32-26(3,4)33-27)24(29)23(31-27)20-28-18-16-17-22(28)6-2/h22-25,29H,5-21H2,1-4H3/t22?,23-,24+,25-,27-/m0/s1
InChIKeyYOPZOOWJEXCJIX-SQSMCYAJSA-N
XLogP5.41
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 21134370) is (3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-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-(dodecoxymethyl)-5-[(2-ethylpyrrolidin-1-yl)methyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3CC)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of (3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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 YOPZOOWJEXCJIX-SQSMCYAJSA-N. The full InChI is InChI=1S/C27H51NO5/c1-5-7-8-9-10-11-12-13-14-15-19-30-21-27-25(32-26(3,4)33-27)24(29)23(31-27)20-28-18-16-17-22(28)6-2/h22-25,29H,5-21H2,1-4H3/t22?,23-,24+,25-,27-/m0/s1.
What are the key properties of (3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-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 469.71 g/mol, XLogP of 5.41, 16 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-(dodecoxymethyl)-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 21134370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).