(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C16H21FO5 — CID 54442109

IUPAC(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@H]1O[C@@H]2OC(CF)O[C@@H]2[C@H]1OCc1cccc(OC)c1
InChIInChI=1S/C16H21FO5/c1-3-12-14(15-16(20-12)22-13(8-17)21-15)19-9-10-5-4-6-11(7-10)18-2/h4-7,12-16H,3,8-9H2,1-2H3/t12-,13?,14+,15-,16-/m1/s1
InChIKeyWOVVWIZXIKFPAS-FHNRHNHASA-N
MW312.34 g/mol
LogP2.43
Rot. Bonds6

About (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 54442109) has the molecular formula C16H21FO5 and a molecular weight of 312.34 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID54442109
Molecular FormulaC16H21FO5
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@H]1O[C@@H]2OC(CF)O[C@@H]2[C@H]1OCc1cccc(OC)c1
InChIInChI=1S/C16H21FO5/c1-3-12-14(15-16(20-12)22-13(8-17)21-15)19-9-10-5-4-6-11(7-10)18-2/h4-7,12-16H,3,8-9H2,1-2H3/t12-,13?,14+,15-,16-/m1/s1
InChIKeyWOVVWIZXIKFPAS-FHNRHNHASA-N
XLogP2.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 54442109) is (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC[C@H]1O[C@@H]2OC(CF)O[C@@H]2[C@H]1OCc1cccc(OC)c1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is WOVVWIZXIKFPAS-FHNRHNHASA-N. The full InChI is InChI=1S/C16H21FO5/c1-3-12-14(15-16(20-12)22-13(8-17)21-15)19-9-10-5-4-6-11(7-10)18-2/h4-7,12-16H,3,8-9H2,1-2H3/t12-,13?,14+,15-,16-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 312.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-6-[(3-methoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 54442109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).