(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

C25H47NO5 — CID 23568367

IUPAC(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCCCCCCOC[C@]12O[C@H](CN3CCCC3)[C@H](O)[C@H]1OC(C)(C)O2
InChIInChI=1S/C25H47NO5/c1-4-5-6-7-8-9-10-11-12-15-18-28-20-25-23(30-24(2,3)31-25)22(27)21(29-25)19-26-16-13-14-17-26/h21-23,27H,4-20H2,1-3H3/t21-,22+,23-,25-/m1/s1
InChIKeyKXRJHILZWMUXGQ-STAYPELNSA-N
MW441.65 g/mol
LogP4.63
Rot. Bonds15

About (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 23568367) has the molecular formula C25H47NO5 and a molecular weight of 441.65 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID23568367
Molecular FormulaC25H47NO5
Molecular Weight441.65 g/mol
Exact Mass441.35
IUPAC Name(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCCCCCCOC[C@]12O[C@H](CN3CCCC3)[C@H](O)[C@H]1OC(C)(C)O2
InChIInChI=1S/C25H47NO5/c1-4-5-6-7-8-9-10-11-12-15-18-28-20-25-23(30-24(2,3)31-25)22(27)21(29-25)19-26-16-13-14-17-26/h21-23,27H,4-20H2,1-3H3/t21-,22+,23-,25-/m1/s1
InChIKeyKXRJHILZWMUXGQ-STAYPELNSA-N
XLogP4.63
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
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'}

Analyze (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-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 (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 23568367) is (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CCCCCCCCCCCCOC[C@]12O[C@H](CN3CCCC3)[C@H](O)[C@H]1OC(C)(C)O2.
What is the InChIKey of (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is KXRJHILZWMUXGQ-STAYPELNSA-N. The full InChI is InChI=1S/C25H47NO5/c1-4-5-6-7-8-9-10-11-12-15-18-28-20-25-23(30-24(2,3)31-25)22(27)21(29-25)19-26-16-13-14-17-26/h21-23,27H,4-20H2,1-3H3/t21-,22+,23-,25-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-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, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 23568367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).