(4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C17H23FO6 — CID 59012613

IUPAC(4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCOCO[C@@H]1[C@@H](F)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C17H23FO6/c1-3-20-10-22-15-13(18)17(19-2)23-12-9-21-16(24-14(12)15)11-7-5-4-6-8-11/h4-8,12-17H,3,9-10H2,1-2H3/t12-,13-,14-,15-,16?,17-/m1/s1
InChIKeyNADOOLZCNNIFJX-CTEFGONOSA-N
MW342.36 g/mol
LogP2.19
Rot. Bonds6

About (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 59012613) has the molecular formula C17H23FO6 and a molecular weight of 342.36 g/mol. Its IUPAC name is (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID59012613
Molecular FormulaC17H23FO6
Molecular Weight342.36 g/mol
Exact Mass342.15
IUPAC Name(4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCOCO[C@@H]1[C@@H](F)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C17H23FO6/c1-3-20-10-22-15-13(18)17(19-2)23-12-9-21-16(24-14(12)15)11-7-5-4-6-8-11/h4-8,12-17H,3,9-10H2,1-2H3/t12-,13-,14-,15-,16?,17-/m1/s1
InChIKeyNADOOLZCNNIFJX-CTEFGONOSA-N
XLogP2.19
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 59012613) is (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCOCO[C@@H]1[C@@H](F)[C@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is NADOOLZCNNIFJX-CTEFGONOSA-N. The full InChI is InChI=1S/C17H23FO6/c1-3-20-10-22-15-13(18)17(19-2)23-12-9-21-16(24-14(12)15)11-7-5-4-6-8-11/h4-8,12-17H,3,9-10H2,1-2H3/t12-,13-,14-,15-,16?,17-/m1/s1.
What are the key properties of (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 342.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8S,8aR)-8-(ethoxymethoxy)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 59012613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).