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

C23H34FNO7 — CID 68591003

IUPACN-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
SMILESCCCCOCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C23H34FNO7/c1-4-5-10-28-11-12-29-15-23-21(31-22(2,3)32-23)20(27)18(30-23)14-25-19(26)13-16-6-8-17(24)9-7-16/h6-9,18,20-21,27H,4-5,10-15H2,1-3H3,(H,25,26)/t18-,20+,21-,23-/m0/s1
InChIKeyWOHWAQKQSIXZDV-SQMWVJLWSA-N
MW455.52 g/mol
LogP1.93
Rot. Bonds12

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

N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide (PubChem CID 68591003) has the molecular formula C23H34FNO7 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
PubChem CID68591003
Molecular FormulaC23H34FNO7
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC NameN-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
SMILESCCCCOCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C23H34FNO7/c1-4-5-10-28-11-12-29-15-23-21(31-22(2,3)32-23)20(27)18(30-23)14-25-19(26)13-16-6-8-17(24)9-7-16/h6-9,18,20-21,27H,4-5,10-15H2,1-3H3,(H,25,26)/t18-,20+,21-,23-/m0/s1
InChIKeyWOHWAQKQSIXZDV-SQMWVJLWSA-N
XLogP1.93
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide (CID 68591003) is N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide is CCCCOCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is WOHWAQKQSIXZDV-SQMWVJLWSA-N. The full InChI is InChI=1S/C23H34FNO7/c1-4-5-10-28-11-12-29-15-23-21(31-22(2,3)32-23)20(27)18(30-23)14-25-19(26)13-16-6-8-17(24)9-7-16/h6-9,18,20-21,27H,4-5,10-15H2,1-3H3,(H,25,26)/t18-,20+,21-,23-/m0/s1.
What are the key properties of N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide?
N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 455.52 g/mol, XLogP of 1.93, 12 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-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 68591003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).