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

C24H30O4 — CID 54321309

IUPAC(3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(c3ccccc3)O[C@@H]2[C@H]1OCc1c(C)cccc1C
InChIInChI=1S/C24H30O4/c1-4-5-14-20-21(25-15-19-16(2)10-9-11-17(19)3)22-24(26-20)28-23(27-22)18-12-7-6-8-13-18/h6-13,20-24H,4-5,14-15H2,1-3H3/t20-,21+,22-,23?,24-/m1/s1
InChIKeySRWHGPQAZCUVFI-ZVFPPSPPSA-N
MW382.50 g/mol
LogP5.22
Rot. Bonds7

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

(3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 54321309) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID54321309
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(c3ccccc3)O[C@@H]2[C@H]1OCc1c(C)cccc1C
InChIInChI=1S/C24H30O4/c1-4-5-14-20-21(25-15-19-16(2)10-9-11-17(19)3)22-24(26-20)28-23(27-22)18-12-7-6-8-13-18/h6-13,20-24H,4-5,14-15H2,1-3H3/t20-,21+,22-,23?,24-/m1/s1
InChIKeySRWHGPQAZCUVFI-ZVFPPSPPSA-N
XLogP5.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-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-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 54321309) is (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCCC[C@H]1O[C@@H]2OC(c3ccccc3)O[C@@H]2[C@H]1OCc1c(C)cccc1C.
What is the InChIKey of (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is SRWHGPQAZCUVFI-ZVFPPSPPSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-5-14-20-21(25-15-19-16(2)10-9-11-17(19)3)22-24(26-20)28-23(27-22)18-12-7-6-8-13-18/h6-13,20-24H,4-5,14-15H2,1-3H3/t20-,21+,22-,23?,24-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 382.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-butyl-6-[(2,6-dimethylphenyl)methoxy]-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 54321309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).