N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide

C29H44F3NO6 — CID 16656849

IUPACN-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H44F3NO6/c1-4-5-6-7-8-9-10-11-12-13-18-36-20-28-25(38-27(2,3)39-28)24(34)23(37-28)19-33-26(35)21-14-16-22(17-15-21)29(30,31)32/h14-17,23-25,34H,4-13,18-20H2,1-3H3,(H,33,35)/t23-,24+,25-,28-/m0/s1
InChIKeyTXJZOCABDLOQIJ-GIBNYFNHSA-N
MW559.67 g/mol
LogP5.98
Rot. Bonds16

About N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 16656849) has the molecular formula C29H44F3NO6 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID16656849
Molecular FormulaC29H44F3NO6
Molecular Weight559.67 g/mol
Exact Mass559.31
IUPAC NameN-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H44F3NO6/c1-4-5-6-7-8-9-10-11-12-13-18-36-20-28-25(38-27(2,3)39-28)24(34)23(37-28)19-33-26(35)21-14-16-22(17-15-21)29(30,31)32/h14-17,23-25,34H,4-13,18-20H2,1-3H3,(H,33,35)/t23-,24+,25-,28-/m0/s1
InChIKeyTXJZOCABDLOQIJ-GIBNYFNHSA-N
XLogP5.98
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide (CID 16656849) is N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide is CCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is TXJZOCABDLOQIJ-GIBNYFNHSA-N. The full InChI is InChI=1S/C29H44F3NO6/c1-4-5-6-7-8-9-10-11-12-13-18-36-20-28-25(38-27(2,3)39-28)24(34)23(37-28)19-33-26(35)21-14-16-22(17-15-21)29(30,31)32/h14-17,23-25,34H,4-13,18-20H2,1-3H3,(H,33,35)/t23-,24+,25-,28-/m0/s1.
What are the key properties of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 559.67 g/mol, XLogP of 5.98, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 16656849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).