3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole

C26H31NO5 — CID 11812187

IUPAC3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1(COCc2ccccc2)C=C(c2ccccc2)ON1C
InChIInChI=1S/C26H31NO5/c1-18-22-24(31-25(2,3)30-22)29-23(18)26(17-28-16-19-11-7-5-8-12-19)15-21(32-27(26)4)20-13-9-6-10-14-20/h5-15,18,22-24H,16-17H2,1-4H3/t18-,22+,23-,24+,26?/m0/s1
InChIKeyKLAJICOUGLVKII-WYDRFEHLSA-N
MW437.54 g/mol
LogP4.37
Rot. Bonds6

About 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole

3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole (PubChem CID 11812187) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole
PubChem CID11812187
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1(COCc2ccccc2)C=C(c2ccccc2)ON1C
InChIInChI=1S/C26H31NO5/c1-18-22-24(31-25(2,3)30-22)29-23(18)26(17-28-16-19-11-7-5-8-12-19)15-21(32-27(26)4)20-13-9-6-10-14-20/h5-15,18,22-24H,16-17H2,1-4H3/t18-,22+,23-,24+,26?/m0/s1
InChIKeyKLAJICOUGLVKII-WYDRFEHLSA-N
XLogP4.37
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole?
The IUPAC name of 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole (CID 11812187) is 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole.
What is the SMILES notation for 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole?
The canonical SMILES for 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole is C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1(COCc2ccccc2)C=C(c2ccccc2)ON1C.
What is the InChIKey of 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole?
The InChIKey is KLAJICOUGLVKII-WYDRFEHLSA-N. The full InChI is InChI=1S/C26H31NO5/c1-18-22-24(31-25(2,3)30-22)29-23(18)26(17-28-16-19-11-7-5-8-12-19)15-21(32-27(26)4)20-13-9-6-10-14-20/h5-15,18,22-24H,16-17H2,1-4H3/t18-,22+,23-,24+,26?/m0/s1.
What are the key properties of 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole?
3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole has a molecular weight of 437.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole is sourced from PubChem (CID 11812187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).