4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine

C27H51NO6 — CID 22873148

IUPAC4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine
SMILESCCCCCCCCCCCCOC(N1CCOCC1)[C@@]12O[C@@H](C)[C@@H](OCC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H51NO6/c1-6-8-9-10-11-12-13-14-15-16-19-31-25(28-17-20-29-21-18-28)27-24(33-26(4,5)34-27)23(30-7-2)22(3)32-27/h22-25H,6-21H2,1-5H3/t22-,23+,24-,25?,27+/m0/s1
InChIKeyGIVLUHZWGZQMLQ-PBTCDHKJSA-N
MW485.71 g/mol
LogP5.25
Rot. Bonds16

About 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine

4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine (PubChem CID 22873148) has the molecular formula C27H51NO6 and a molecular weight of 485.71 g/mol. Its IUPAC name is 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine.

Molecular Properties

Compound Name4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine
PubChem CID22873148
Molecular FormulaC27H51NO6
Molecular Weight485.71 g/mol
Exact Mass485.37
IUPAC Name4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine
SMILESCCCCCCCCCCCCOC(N1CCOCC1)[C@@]12O[C@@H](C)[C@@H](OCC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H51NO6/c1-6-8-9-10-11-12-13-14-15-16-19-31-25(28-17-20-29-21-18-28)27-24(33-26(4,5)34-27)23(30-7-2)22(3)32-27/h22-25H,6-21H2,1-5H3/t22-,23+,24-,25?,27+/m0/s1
InChIKeyGIVLUHZWGZQMLQ-PBTCDHKJSA-N
XLogP5.25
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine?
The IUPAC name of 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine (CID 22873148) is 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine.
What is the SMILES notation for 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine?
The canonical SMILES for 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine is CCCCCCCCCCCCOC(N1CCOCC1)[C@@]12O[C@@H](C)[C@@H](OCC)[C@@H]1OC(C)(C)O2.
What is the InChIKey of 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine?
The InChIKey is GIVLUHZWGZQMLQ-PBTCDHKJSA-N. The full InChI is InChI=1S/C27H51NO6/c1-6-8-9-10-11-12-13-14-15-16-19-31-25(28-17-20-29-21-18-28)27-24(33-26(4,5)34-27)23(30-7-2)22(3)32-27/h22-25H,6-21H2,1-5H3/t22-,23+,24-,25?,27+/m0/s1.
What are the key properties of 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine?
4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine has a molecular weight of 485.71 g/mol, XLogP of 5.25, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5S,6R,6aS)-6-ethoxy-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]-dodecoxymethyl]morpholine is sourced from PubChem (CID 22873148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).