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]azepane

C29H55NO5 — CID 22873146

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]azepane
SMILESCCCCCCCCCCCCOC(N1CCCCCC1)[C@@]12O[C@@H](C)[C@@H](OCC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H55NO5/c1-6-8-9-10-11-12-13-14-17-20-23-32-27(30-21-18-15-16-19-22-30)29-26(34-28(4,5)35-29)25(31-7-2)24(3)33-29/h24-27H,6-23H2,1-5H3/t24-,25+,26-,27?,29+/m0/s1
InChIKeyWNBFFPWERSNHBR-LBOOFFRVSA-N
MW497.76 g/mol
LogP6.80
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]azepane

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]azepane (PubChem CID 22873146) has the molecular formula C29H55NO5 and a molecular weight of 497.76 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]azepane.

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]azepane
PubChem CID22873146
Molecular FormulaC29H55NO5
Molecular Weight497.76 g/mol
Exact Mass497.41
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]azepane
SMILESCCCCCCCCCCCCOC(N1CCCCCC1)[C@@]12O[C@@H](C)[C@@H](OCC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H55NO5/c1-6-8-9-10-11-12-13-14-17-20-23-32-27(30-21-18-15-16-19-22-30)29-26(34-28(4,5)35-29)25(31-7-2)24(3)33-29/h24-27H,6-23H2,1-5H3/t24-,25+,26-,27?,29+/m0/s1
InChIKeyWNBFFPWERSNHBR-LBOOFFRVSA-N
XLogP6.80
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 56.80
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]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]azepane?
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]azepane (CID 22873146) 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]azepane.
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]azepane?
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]azepane is CCCCCCCCCCCCOC(N1CCCCCC1)[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]azepane?
The InChIKey is WNBFFPWERSNHBR-LBOOFFRVSA-N. The full InChI is InChI=1S/C29H55NO5/c1-6-8-9-10-11-12-13-14-17-20-23-32-27(30-21-18-15-16-19-22-30)29-26(34-28(4,5)35-29)25(31-7-2)24(3)33-29/h24-27H,6-23H2,1-5H3/t24-,25+,26-,27?,29+/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]azepane?
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]azepane has a molecular weight of 497.76 g/mol, XLogP of 6.80, 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]azepane is sourced from PubChem (CID 22873146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).