(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C24H27F3O5 — CID 102250030

IUPAC(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCOc1ccc(C2OC[C@H]3O[C@@H](c4ccc(OC(F)(F)F)cc4)CC[C@@H]3O2)cc1
InChIInChI=1S/C24H27F3O5/c1-2-3-14-28-18-8-6-17(7-9-18)23-29-15-22-21(31-23)13-12-20(30-22)16-4-10-19(11-5-16)32-24(25,26)27/h4-11,20-23H,2-3,12-15H2,1H3/t20-,21+,22-,23?/m1/s1
InChIKeyIBMGUOLFDMJAIS-VNYJYPEVSA-N
MW452.47 g/mol
LogP6.10
Rot. Bonds7

About (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102250030) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID102250030
Molecular FormulaC24H27F3O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCOc1ccc(C2OC[C@H]3O[C@@H](c4ccc(OC(F)(F)F)cc4)CC[C@@H]3O2)cc1
InChIInChI=1S/C24H27F3O5/c1-2-3-14-28-18-8-6-17(7-9-18)23-29-15-22-21(31-23)13-12-20(30-22)16-4-10-19(11-5-16)32-24(25,26)27/h4-11,20-23H,2-3,12-15H2,1H3/t20-,21+,22-,23?/m1/s1
InChIKeyIBMGUOLFDMJAIS-VNYJYPEVSA-N
XLogP6.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 102250030) is (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCOc1ccc(C2OC[C@H]3O[C@@H](c4ccc(OC(F)(F)F)cc4)CC[C@@H]3O2)cc1.
What is the InChIKey of (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is IBMGUOLFDMJAIS-VNYJYPEVSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-2-3-14-28-18-8-6-17(7-9-18)23-29-15-22-21(31-23)13-12-20(30-22)16-4-10-19(11-5-16)32-24(25,26)27/h4-11,20-23H,2-3,12-15H2,1H3/t20-,21+,22-,23?/m1/s1.
What are the key properties of (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 452.47 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102250030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).