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-fluorophenyl)acetamide

C29H46FNO6 — CID 16657031

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-fluorophenyl)acetamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H46FNO6/c1-4-5-6-7-8-9-10-11-12-13-18-34-21-29-27(36-28(2,3)37-29)26(33)24(35-29)20-31-25(32)19-22-14-16-23(30)17-15-22/h14-17,24,26-27,33H,4-13,18-21H2,1-3H3,(H,31,32)/t24-,26+,27-,29-/m0/s1
InChIKeyCTMWQTAEAVEQHL-BRRPBMHLSA-N
MW523.69 g/mol
LogP5.03
Rot. Bonds17

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-fluorophenyl)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-fluorophenyl)acetamide (PubChem CID 16657031) has the molecular formula C29H46FNO6 and a molecular weight of 523.69 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-fluorophenyl)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-fluorophenyl)acetamide
PubChem CID16657031
Molecular FormulaC29H46FNO6
Molecular Weight523.69 g/mol
Exact Mass523.33
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-fluorophenyl)acetamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)Cc3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H46FNO6/c1-4-5-6-7-8-9-10-11-12-13-18-34-21-29-27(36-28(2,3)37-29)26(33)24(35-29)20-31-25(32)19-22-14-16-23(30)17-15-22/h14-17,24,26-27,33H,4-13,18-21H2,1-3H3,(H,31,32)/t24-,26+,27-,29-/m0/s1
InChIKeyCTMWQTAEAVEQHL-BRRPBMHLSA-N
XLogP5.03
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 55.03
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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Related Compounds

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CID 25120408
2-(4-fluorophenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 134130189
2-phenyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide
CID 72836873
2,2-diphenyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide
CID 72836874
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
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-fluorobenzamide
CID 16657159
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-(2,5-difluorophenyl)acetamide
CID 16657412
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-(3,4-difluorophenyl)acetamide
CID 16657470
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-(3,5-difluorophenyl)acetamide
CID 16657545
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-(3-fluoro-4-hydroxyphenyl)acetamide
CID 16657621

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-fluorophenyl)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-fluorophenyl)acetamide (CID 16657031) 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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)acetamide is CCCCCCCCCCCCOC[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-(dodecoxymethyl)-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 CTMWQTAEAVEQHL-BRRPBMHLSA-N. The full InChI is InChI=1S/C29H46FNO6/c1-4-5-6-7-8-9-10-11-12-13-18-34-21-29-27(36-28(2,3)37-29)26(33)24(35-29)20-31-25(32)19-22-14-16-23(30)17-15-22/h14-17,24,26-27,33H,4-13,18-21H2,1-3H3,(H,31,32)/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-fluorophenyl)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-fluorophenyl)acetamide has a molecular weight of 523.69 g/mol, XLogP of 5.03, 17 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]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16657031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).