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

C28H44FNO6 — CID 16657159

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-fluorobenzamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)c3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H44FNO6/c1-4-5-6-7-8-9-10-11-12-13-18-33-20-28-25(35-27(2,3)36-28)24(31)23(34-28)19-30-26(32)21-14-16-22(29)17-15-21/h14-17,23-25,31H,4-13,18-20H2,1-3H3,(H,30,32)/t23-,24+,25-,28-/m0/s1
InChIKeyGRHYOAAGMQZKIW-GIBNYFNHSA-N
MW509.66 g/mol
LogP5.10
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-fluorobenzamide

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 (PubChem CID 16657159) has the molecular formula C28H44FNO6 and a molecular weight of 509.66 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-fluorobenzamide.

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-fluorobenzamide
PubChem CID16657159
Molecular FormulaC28H44FNO6
Molecular Weight509.66 g/mol
Exact Mass509.32
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]-4-fluorobenzamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)c3ccc(F)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H44FNO6/c1-4-5-6-7-8-9-10-11-12-13-18-33-20-28-25(35-27(2,3)36-28)24(31)23(34-28)19-30-26(32)21-14-16-22(29)17-15-21/h14-17,23-25,31H,4-13,18-20H2,1-3H3,(H,30,32)/t23-,24+,25-,28-/m0/s1
InChIKeyGRHYOAAGMQZKIW-GIBNYFNHSA-N
XLogP5.10
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.10
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-fluorobenzamide?
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-fluorobenzamide (CID 16657159) 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-fluorobenzamide.
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-fluorobenzamide?
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-fluorobenzamide is CCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)c3ccc(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-fluorobenzamide?
The InChIKey is GRHYOAAGMQZKIW-GIBNYFNHSA-N. The full InChI is InChI=1S/C28H44FNO6/c1-4-5-6-7-8-9-10-11-12-13-18-33-20-28-25(35-27(2,3)36-28)24(31)23(34-28)19-30-26(32)21-14-16-22(29)17-15-21/h14-17,23-25,31H,4-13,18-20H2,1-3H3,(H,30,32)/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-fluorobenzamide?
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 has a molecular weight of 509.66 g/mol, XLogP of 5.10, 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-fluorobenzamide is sourced from PubChem (CID 16657159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).