(3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C24H35F3O4 — CID 22825492

IUPAC(3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(CCC)(CCCC)O[C@@H]2[C@H]1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H35F3O4/c1-4-7-13-19-20(28-16-17-11-9-10-12-18(17)24(25,26)27)21-22(29-19)31-23(30-21,14-6-3)15-8-5-2/h9-12,19-22H,4-8,13-16H2,1-3H3/t19-,20+,21-,22-,23?/m1/s1
InChIKeyCNIVKOYYVPBKGT-HOJNNBGMSA-N
MW444.53 g/mol
LogP6.61
Rot. Bonds11

About (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 22825492) has the molecular formula C24H35F3O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID22825492
Molecular FormulaC24H35F3O4
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name(3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(CCC)(CCCC)O[C@@H]2[C@H]1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H35F3O4/c1-4-7-13-19-20(28-16-17-11-9-10-12-18(17)24(25,26)27)21-22(29-19)31-23(30-21,14-6-3)15-8-5-2/h9-12,19-22H,4-8,13-16H2,1-3H3/t19-,20+,21-,22-,23?/m1/s1
InChIKeyCNIVKOYYVPBKGT-HOJNNBGMSA-N
XLogP6.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-2-butyl-6-[(2-methoxyphenyl)methoxy]-5-(2-methylpropyl)-2-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825486
(3aR,5R,6S,6aR)-2-butyl-2,5-dipropyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 54024306
(3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 22808593
(3aR,5R,6S,6aR)-6-[(2-fluorofuran-3-yl)methoxy]-2,2-dimethyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597871
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825519
(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
(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
(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
(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane
CID 102428131
(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597766
(1S)-1-[(3aR,5R,6S,6aR)-6-[(2-bromophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pentan-1-ol
CID 70480036
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 22825492) is (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCCC[C@H]1O[C@@H]2OC(CCC)(CCCC)O[C@@H]2[C@H]1OCc1ccccc1C(F)(F)F.
What is the InChIKey of (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is CNIVKOYYVPBKGT-HOJNNBGMSA-N. The full InChI is InChI=1S/C24H35F3O4/c1-4-7-13-19-20(28-16-17-11-9-10-12-18(17)24(25,26)27)21-22(29-19)31-23(30-21,14-6-3)15-8-5-2/h9-12,19-22H,4-8,13-16H2,1-3H3/t19-,20+,21-,22-,23?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 444.53 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2,5-dibutyl-2-propyl-6-[[2-(trifluoromethyl)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 22825492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).