(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C24H35FO6 — CID 22825394

IUPAC(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(CC)O[C@H]2O[C@H]([C@H]3COC(CC)(CC)O3)[C@H](OCc3ccc(C)cc3F)[C@H]2O1
InChIInChI=1S/C24H35FO6/c1-6-23(7-2)27-14-18(29-23)19-20(26-13-16-11-10-15(5)12-17(16)25)21-22(28-19)31-24(8-3,9-4)30-21/h10-12,18-22H,6-9,13-14H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyXJNDFUPXHSKJME-QMCAAQAGSA-N
MW438.54 g/mol
LogP4.61
Rot. Bonds8

About (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 22825394) has the molecular formula C24H35FO6 and a molecular weight of 438.54 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID22825394
Molecular FormulaC24H35FO6
Molecular Weight438.54 g/mol
Exact Mass438.24
IUPAC Name(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(CC)O[C@H]2O[C@H]([C@H]3COC(CC)(CC)O3)[C@H](OCc3ccc(C)cc3F)[C@H]2O1
InChIInChI=1S/C24H35FO6/c1-6-23(7-2)27-14-18(29-23)19-20(26-13-16-11-10-15(5)12-17(16)25)21-22(28-19)31-24(8-3,9-4)30-21/h10-12,18-22H,6-9,13-14H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyXJNDFUPXHSKJME-QMCAAQAGSA-N
XLogP4.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-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)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 22825394) is (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC1(CC)O[C@H]2O[C@H]([C@H]3COC(CC)(CC)O3)[C@H](OCc3ccc(C)cc3F)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is XJNDFUPXHSKJME-QMCAAQAGSA-N. The full InChI is InChI=1S/C24H35FO6/c1-6-23(7-2)27-14-18(29-23)19-20(26-13-16-11-10-15(5)12-17(16)25)21-22(28-19)31-24(8-3,9-4)30-21/h10-12,18-22H,6-9,13-14H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 438.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-diethyl-6-[(2-fluoro-4-methylphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 22825394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).