(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole

C23H25NO5 — CID 144664808

IUPAC(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(c4ccccc4)=N[C@@H]3[C@@H]2OCc2ccccc2)O1
InChIInChI=1S/C23H25NO5/c1-23(2)26-14-17(29-23)19-20(25-13-15-9-5-3-6-10-15)18-22(27-19)28-21(24-18)16-11-7-4-8-12-16/h3-12,17-20,22H,13-14H2,1-2H3/t17-,18-,19-,20+,22-/m1/s1
InChIKeyDVJWIAFSQBCWAE-MMXRJIGESA-N
MW395.46 g/mol
LogP3.29
Rot. Bonds5

About (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole

(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole (PubChem CID 144664808) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole
PubChem CID144664808
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(c4ccccc4)=N[C@@H]3[C@@H]2OCc2ccccc2)O1
InChIInChI=1S/C23H25NO5/c1-23(2)26-14-17(29-23)19-20(25-13-15-9-5-3-6-10-15)18-22(27-19)28-21(24-18)16-11-7-4-8-12-16/h3-12,17-20,22H,13-14H2,1-2H3/t17-,18-,19-,20+,22-/m1/s1
InChIKeyDVJWIAFSQBCWAE-MMXRJIGESA-N
XLogP3.29
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole?
The IUPAC name of (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole (CID 144664808) is (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole?
The canonical SMILES for (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole is CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(c4ccccc4)=N[C@@H]3[C@@H]2OCc2ccccc2)O1.
What is the InChIKey of (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole?
The InChIKey is DVJWIAFSQBCWAE-MMXRJIGESA-N. The full InChI is InChI=1S/C23H25NO5/c1-23(2)26-14-17(29-23)19-20(25-13-15-9-5-3-6-10-15)18-22(27-19)28-21(24-18)16-11-7-4-8-12-16/h3-12,17-20,22H,13-14H2,1-2H3/t17-,18-,19-,20+,22-/m1/s1.
What are the key properties of (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole?
(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole has a molecular weight of 395.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole is sourced from PubChem (CID 144664808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).