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

C29H45F2NO6 — CID 16657412

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-(2,5-difluorophenyl)acetamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)Cc3cc(F)ccc3F)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H45F2NO6/c1-4-5-6-7-8-9-10-11-12-13-16-35-20-29-27(37-28(2,3)38-29)26(34)24(36-29)19-32-25(33)18-21-17-22(30)14-15-23(21)31/h14-15,17,24,26-27,34H,4-13,16,18-20H2,1-3H3,(H,32,33)/t24-,26+,27-,29-/m0/s1
InChIKeyKIKKVNWYQWJFQH-BRRPBMHLSA-N
MW541.68 g/mol
LogP5.17
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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide (PubChem CID 16657412) has the molecular formula C29H45F2NO6 and a molecular weight of 541.68 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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide
PubChem CID16657412
Molecular FormulaC29H45F2NO6
Molecular Weight541.68 g/mol
Exact Mass541.32
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-(2,5-difluorophenyl)acetamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)Cc3cc(F)ccc3F)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H45F2NO6/c1-4-5-6-7-8-9-10-11-12-13-16-35-20-29-27(37-28(2,3)38-29)26(34)24(36-29)19-32-25(33)18-21-17-22(30)14-15-23(21)31/h14-15,17,24,26-27,34H,4-13,16,18-20H2,1-3H3,(H,32,33)/t24-,26+,27-,29-/m0/s1
InChIKeyKIKKVNWYQWJFQH-BRRPBMHLSA-N
XLogP5.17
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide (CID 16657412) 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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide is CCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)Cc3cc(F)ccc3F)[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-(2,5-difluorophenyl)acetamide?
The InChIKey is KIKKVNWYQWJFQH-BRRPBMHLSA-N. The full InChI is InChI=1S/C29H45F2NO6/c1-4-5-6-7-8-9-10-11-12-13-16-35-20-29-27(37-28(2,3)38-29)26(34)24(36-29)19-32-25(33)18-21-17-22(30)14-15-23(21)31/h14-15,17,24,26-27,34H,4-13,16,18-20H2,1-3H3,(H,32,33)/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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide has a molecular weight of 541.68 g/mol, XLogP of 5.17, 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-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 16657412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).