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

C16H21FO4 — CID 22825461

IUPAC(3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H](C)[C@H](OCc3ccccc3F)[C@H]2O1
InChIInChI=1S/C16H21FO4/c1-4-16(3)20-14-13(10(2)19-15(14)21-16)18-9-11-7-5-6-8-12(11)17/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+,14-,15-,16?/m1/s1
InChIKeySAZRZKKCXQAUHC-UQNYZGSNSA-N
MW296.34 g/mol
LogP3.00
Rot. Bonds4

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

(3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 22825461) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID22825461
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name(3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H](C)[C@H](OCc3ccccc3F)[C@H]2O1
InChIInChI=1S/C16H21FO4/c1-4-16(3)20-14-13(10(2)19-15(14)21-16)18-9-11-7-5-6-8-12(11)17/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+,14-,15-,16?/m1/s1
InChIKeySAZRZKKCXQAUHC-UQNYZGSNSA-N
XLogP3.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,5R,6S,6aR)-2,5-diethyl-6-[(2-methoxyphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825464
(3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825503
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine
CID 54459390
(3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 71812483
(3aR,5R,6S,6aR)-6-[(2-fluorophenyl)methoxy]-5-prop-2-enylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 54432215
(2S,4R,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-2-propyl-1,3-dioxane
CID 70593028
4-[(2-fluorophenyl)methoxy]-2,2-dimethyloxolane
CID 21326643
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
2,2-diethyl-3-[(2-fluorophenyl)methoxy]cyclobutan-1-ol
CID 66344808
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 22825461) is (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC1(C)O[C@H]2O[C@H](C)[C@H](OCc3ccccc3F)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is SAZRZKKCXQAUHC-UQNYZGSNSA-N. The full InChI is InChI=1S/C16H21FO4/c1-4-16(3)20-14-13(10(2)19-15(14)21-16)18-9-11-7-5-6-8-12(11)17/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+,14-,15-,16?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 296.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2-ethyl-6-[(2-fluorophenyl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 22825461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).