1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine

C28H53NO5 — CID 22873150

IUPAC1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine
SMILESCCCCCCCCCCCCOC(N1CCCCC1)[C@@]12O[C@@H](C)[C@@H](OCC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H53NO5/c1-6-8-9-10-11-12-13-14-15-19-22-31-26(29-20-17-16-18-21-29)28-25(33-27(4,5)34-28)24(30-7-2)23(3)32-28/h23-26H,6-22H2,1-5H3/t23-,24+,25-,26?,28+/m0/s1
InChIKeyJUAFMNWZAWEIPP-RPXPOMFTSA-N
MW483.73 g/mol
LogP6.41
Rot. Bonds16

About 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine

1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine (PubChem CID 22873150) has the molecular formula C28H53NO5 and a molecular weight of 483.73 g/mol. Its IUPAC name is 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine.

Molecular Properties

Compound Name1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine
PubChem CID22873150
Molecular FormulaC28H53NO5
Molecular Weight483.73 g/mol
Exact Mass483.39
IUPAC Name1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine
SMILESCCCCCCCCCCCCOC(N1CCCCC1)[C@@]12O[C@@H](C)[C@@H](OCC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H53NO5/c1-6-8-9-10-11-12-13-14-15-19-22-31-26(29-20-17-16-18-21-29)28-25(33-27(4,5)34-28)24(30-7-2)23(3)32-28/h23-26H,6-22H2,1-5H3/t23-,24+,25-,26?,28+/m0/s1
InChIKeyJUAFMNWZAWEIPP-RPXPOMFTSA-N
XLogP6.41
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine?
The IUPAC name of 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine (CID 22873150) is 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine.
What is the SMILES notation for 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine?
The canonical SMILES for 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine is CCCCCCCCCCCCOC(N1CCCCC1)[C@@]12O[C@@H](C)[C@@H](OCC)[C@@H]1OC(C)(C)O2.
What is the InChIKey of 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine?
The InChIKey is JUAFMNWZAWEIPP-RPXPOMFTSA-N. The full InChI is InChI=1S/C28H53NO5/c1-6-8-9-10-11-12-13-14-15-19-22-31-26(29-20-17-16-18-21-29)28-25(33-27(4,5)34-28)24(30-7-2)23(3)32-28/h23-26H,6-22H2,1-5H3/t23-,24+,25-,26?,28+/m0/s1.
What are the key properties of 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine?
1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine has a molecular weight of 483.73 g/mol, XLogP of 6.41, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]piperidine is sourced from PubChem (CID 22873150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).