N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide

C25H42F3NO7 — CID 59080405

IUPACN-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCC[C@@H](CCCCCCC)OC)C1NC(=O)C(F)(F)F
InChIInChI=1S/C25H42F3NO7/c1-6-8-9-10-11-12-17(31-5)13-15-32-21-19(29-23(30)25(26,27)28)22(33-14-7-2)35-18-16-34-24(3,4)36-20(18)21/h7,17-22H,2,6,8-16H2,1,3-5H3,(H,29,30)/t17-,18-,19?,20-,21-,22+/m1/s1
InChIKeyFDVAHKCPOPHKFR-HBQJYNKBSA-N
MW525.61 g/mol
LogP4.26
Rot. Bonds15

About N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide

N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 59080405) has the molecular formula C25H42F3NO7 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
PubChem CID59080405
Molecular FormulaC25H42F3NO7
Molecular Weight525.61 g/mol
Exact Mass525.29
IUPAC NameN-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCC[C@@H](CCCCCCC)OC)C1NC(=O)C(F)(F)F
InChIInChI=1S/C25H42F3NO7/c1-6-8-9-10-11-12-17(31-5)13-15-32-21-19(29-23(30)25(26,27)28)22(33-14-7-2)35-18-16-34-24(3,4)36-20(18)21/h7,17-22H,2,6,8-16H2,1,3-5H3,(H,29,30)/t17-,18-,19?,20-,21-,22+/m1/s1
InChIKeyFDVAHKCPOPHKFR-HBQJYNKBSA-N
XLogP4.26
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (CID 59080405) is N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCC[C@@H](CCCCCCC)OC)C1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is FDVAHKCPOPHKFR-HBQJYNKBSA-N. The full InChI is InChI=1S/C25H42F3NO7/c1-6-8-9-10-11-12-17(31-5)13-15-32-21-19(29-23(30)25(26,27)28)22(33-14-7-2)35-18-16-34-24(3,4)36-20(18)21/h7,17-22H,2,6,8-16H2,1,3-5H3,(H,29,30)/t17-,18-,19?,20-,21-,22+/m1/s1.
What are the key properties of N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 525.61 g/mol, XLogP of 4.26, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59080405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).