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]-2-[4-(trifluoromethoxy)phenyl]acetamide

C30H46F3NO7 — CID 16657747

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]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(OC(F)(F)F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C30H46F3NO7/c1-4-5-6-7-8-9-10-11-12-13-18-37-21-29-27(40-28(2,3)41-29)26(36)24(39-29)20-34-25(35)19-22-14-16-23(17-15-22)38-30(31,32)33/h14-17,24,26-27,36H,4-13,18-21H2,1-3H3,(H,34,35)/t24-,26+,27-,29-/m0/s1
InChIKeyIQRXVIVVEJAQGG-BRRPBMHLSA-N
MW589.69 g/mol
LogP5.79
Rot. Bonds18

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]-2-[4-(trifluoromethoxy)phenyl]acetamide

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]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 16657747) has the molecular formula C30H46F3NO7 and a molecular weight of 589.69 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]-2-[4-(trifluoromethoxy)phenyl]acetamide.

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]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID16657747
Molecular FormulaC30H46F3NO7
Molecular Weight589.69 g/mol
Exact Mass589.32
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]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(OC(F)(F)F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C30H46F3NO7/c1-4-5-6-7-8-9-10-11-12-13-18-37-21-29-27(40-28(2,3)41-29)26(36)24(39-29)20-34-25(35)19-22-14-16-23(17-15-22)38-30(31,32)33/h14-17,24,26-27,36H,4-13,18-21H2,1-3H3,(H,34,35)/t24-,26+,27-,29-/m0/s1
InChIKeyIQRXVIVVEJAQGG-BRRPBMHLSA-N
XLogP5.79
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-2-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

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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]-2-[4-(trifluoromethoxy)phenyl]acetamide?
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]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 16657747) 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]-2-[4-(trifluoromethoxy)phenyl]acetamide.
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]-2-[4-(trifluoromethoxy)phenyl]acetamide?
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]-2-[4-(trifluoromethoxy)phenyl]acetamide is CCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(OC(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]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is IQRXVIVVEJAQGG-BRRPBMHLSA-N. The full InChI is InChI=1S/C30H46F3NO7/c1-4-5-6-7-8-9-10-11-12-13-18-37-21-29-27(40-28(2,3)41-29)26(36)24(39-29)20-34-25(35)19-22-14-16-23(17-15-22)38-30(31,32)33/h14-17,24,26-27,36H,4-13,18-21H2,1-3H3,(H,34,35)/t24-,26+,27-,29-/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]-2-[4-(trifluoromethoxy)phenyl]acetamide?
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]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 589.69 g/mol, XLogP of 5.79, 18 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 16657747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).