(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

C24H38O5 — CID 22825486

IUPAC(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
SMILESCCCCC1(CCC)O[C@H]2O[C@H](CC(C)C)[C@H](OCc3ccccc3OC)[C@H]2O1
InChIInChI=1S/C24H38O5/c1-6-8-14-24(13-7-2)28-22-21(20(15-17(3)4)27-23(22)29-24)26-16-18-11-9-10-12-19(18)25-5/h9-12,17,20-23H,6-8,13-16H2,1-5H3/t20-,21+,22-,23-,24?/m1/s1
InChIKeyUFOYJTKJIHXYNQ-QXNXEDLHSA-N
MW406.56 g/mol
LogP5.45
Rot. Bonds11

About (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

(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 (PubChem CID 22825486) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22825486
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(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
SMILESCCCCC1(CCC)O[C@H]2O[C@H](CC(C)C)[C@H](OCc3ccccc3OC)[C@H]2O1
InChIInChI=1S/C24H38O5/c1-6-8-14-24(13-7-2)28-22-21(20(15-17(3)4)27-23(22)29-24)26-16-18-11-9-10-12-19(18)25-5/h9-12,17,20-23H,6-8,13-16H2,1-5H3/t20-,21+,22-,23-,24?/m1/s1
InChIKeyUFOYJTKJIHXYNQ-QXNXEDLHSA-N
XLogP5.45
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825519
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 54097873
(3aR,5R,6S,6aR)-2-butyl-2,5-dipropyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 54024306
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]propanenitrile
CID 10415501
(3aR,5R,6S,6aR)-6-[(2,6-dimethylphenyl)methoxy]-5-ethyl-2-methyl-2-propan-2-yl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825426
(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-methoxyfuran-2-yl)methoxy]-2-methyl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597753
2-ethyl-3-[2-(2-methoxyphenyl)propyl]oxirane
CID 83929072
(2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene
CID 56625680
ethane;1-methoxy-2-(propan-2-yloxymethyl)benzene
CID 154665730

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1(CCC)O[C@H]2O[C@H](CC(C)C)[C@H](OCc3ccccc3OC)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is UFOYJTKJIHXYNQ-QXNXEDLHSA-N. The full InChI is InChI=1S/C24H38O5/c1-6-8-14-24(13-7-2)28-22-21(20(15-17(3)4)27-23(22)29-24)26-16-18-11-9-10-12-19(18)25-5/h9-12,17,20-23H,6-8,13-16H2,1-5H3/t20-,21+,22-,23-,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.56 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22825486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).