(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C17H25FO6 — CID 18597754

IUPAC(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCOc1ccoc1CO[C@@H]1[C@H]2OC(C)(CF)O[C@H]2O[C@@H]1CC(C)C
InChIInChI=1S/C17H25FO6/c1-10(2)7-12-14(21-8-13-11(19-4)5-6-20-13)15-16(22-12)24-17(3,9-18)23-15/h5-6,10,12,14-16H,7-9H2,1-4H3/t12-,14+,15-,16-,17?/m1/s1
InChIKeyKRKNTPSQVFAFGF-SWAGJOJWSA-N
MW344.38 g/mol
LogP3.05
Rot. Bonds7

About (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597754) has the molecular formula C17H25FO6 and a molecular weight of 344.38 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597754
Molecular FormulaC17H25FO6
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCOc1ccoc1CO[C@@H]1[C@H]2OC(C)(CF)O[C@H]2O[C@@H]1CC(C)C
InChIInChI=1S/C17H25FO6/c1-10(2)7-12-14(21-8-13-11(19-4)5-6-20-13)15-16(22-12)24-17(3,9-18)23-15/h5-6,10,12,14-16H,7-9H2,1-4H3/t12-,14+,15-,16-,17?/m1/s1
InChIKeyKRKNTPSQVFAFGF-SWAGJOJWSA-N
XLogP3.05
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597754) is (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is COc1ccoc1CO[C@@H]1[C@H]2OC(C)(CF)O[C@H]2O[C@@H]1CC(C)C.
What is the InChIKey of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is KRKNTPSQVFAFGF-SWAGJOJWSA-N. The full InChI is InChI=1S/C17H25FO6/c1-10(2)7-12-14(21-8-13-11(19-4)5-6-20-13)15-16(22-12)24-17(3,9-18)23-15/h5-6,10,12,14-16H,7-9H2,1-4H3/t12-,14+,15-,16-,17?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 344.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).