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-(3,4-difluorophenyl)acetamide

C23H33F2NO7 — CID 68591069

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-(3,4-difluorophenyl)acetamide
SMILESCCCCOCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(F)c(F)c3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C23H33F2NO7/c1-4-5-8-29-9-10-30-14-23-21(32-22(2,3)33-23)20(28)18(31-23)13-26-19(27)12-15-6-7-16(24)17(25)11-15/h6-7,11,18,20-21,28H,4-5,8-10,12-14H2,1-3H3,(H,26,27)/t18-,20+,21-,23-/m0/s1
InChIKeyDPWBCQZRVDUDLT-SQMWVJLWSA-N
MW473.51 g/mol
LogP2.06
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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)acetamide (PubChem CID 68591069) has the molecular formula C23H33F2NO7 and a molecular weight of 473.51 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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)acetamide
PubChem CID68591069
Molecular FormulaC23H33F2NO7
Molecular Weight473.51 g/mol
Exact Mass473.22
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-(3,4-difluorophenyl)acetamide
SMILESCCCCOCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(F)c(F)c3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C23H33F2NO7/c1-4-5-8-29-9-10-30-14-23-21(32-22(2,3)33-23)20(28)18(31-23)13-26-19(27)12-15-6-7-16(24)17(25)11-15/h6-7,11,18,20-21,28H,4-5,8-10,12-14H2,1-3H3,(H,26,27)/t18-,20+,21-,23-/m0/s1
InChIKeyDPWBCQZRVDUDLT-SQMWVJLWSA-N
XLogP2.06
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.06
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-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(3,4-difluorophenyl)acetamide with MolForge

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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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)acetamide (CID 68591069) 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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)acetamide is CCCCOCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(F)c(F)c3)[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-(3,4-difluorophenyl)acetamide?
The InChIKey is DPWBCQZRVDUDLT-SQMWVJLWSA-N. The full InChI is InChI=1S/C23H33F2NO7/c1-4-5-8-29-9-10-30-14-23-21(32-22(2,3)33-23)20(28)18(31-23)13-26-19(27)12-15-6-7-16(24)17(25)11-15/h6-7,11,18,20-21,28H,4-5,8-10,12-14H2,1-3H3,(H,26,27)/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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)acetamide has a molecular weight of 473.51 g/mol, XLogP of 2.06, 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-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 68591069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).