(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C21H29FO6 — CID 22825404

IUPAC(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccccc3F)[C@H]2O1
InChIInChI=1S/C21H29FO6/c1-5-20(3)24-12-15(26-20)16-17(23-11-13-9-7-8-10-14(13)22)18-19(25-16)28-21(4,6-2)27-18/h7-10,15-19H,5-6,11-12H2,1-4H3/t15-,16-,17+,18-,19-,20?,21?/m1/s1
InChIKeyZWSFKENPWSSCPM-GGOKBIFOSA-N
MW396.46 g/mol
LogP3.52
Rot. Bonds6

About (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 22825404) has the molecular formula C21H29FO6 and a molecular weight of 396.46 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID22825404
Molecular FormulaC21H29FO6
Molecular Weight396.46 g/mol
Exact Mass396.19
IUPAC Name(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccccc3F)[C@H]2O1
InChIInChI=1S/C21H29FO6/c1-5-20(3)24-12-15(26-20)16-17(23-11-13-9-7-8-10-14(13)22)18-19(25-16)28-21(4,6-2)27-18/h7-10,15-19H,5-6,11-12H2,1-4H3/t15-,16-,17+,18-,19-,20?,21?/m1/s1
InChIKeyZWSFKENPWSSCPM-GGOKBIFOSA-N
XLogP3.52
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-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-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 22825404) is (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccccc3F)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is ZWSFKENPWSSCPM-GGOKBIFOSA-N. The full InChI is InChI=1S/C21H29FO6/c1-5-20(3)24-12-15(26-20)16-17(23-11-13-9-7-8-10-14(13)22)18-19(25-16)28-21(4,6-2)27-18/h7-10,15-19H,5-6,11-12H2,1-4H3/t15-,16-,17+,18-,19-,20?,21?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 396.46 g/mol, XLogP of 3.52, 6 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-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 22825404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).