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

C16H19NO4 — CID 11254766

IUPAC(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole
SMILESCC1(C)OC[C@H]([C@@H]2C[C@H]3N=C(c4ccccc4)O[C@H]3O2)O1
InChIInChI=1S/C16H19NO4/c1-16(2)18-9-13(21-16)12-8-11-15(19-12)20-14(17-11)10-6-4-3-5-7-10/h3-7,11-13,15H,8-9H2,1-2H3/t11-,12+,13-,15-/m1/s1
InChIKeyQWLGHGQEZYVUTR-QVHKTLOISA-N
MW289.33 g/mol
LogP2.10
Rot. Bonds2

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

(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole (PubChem CID 11254766) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole
PubChem CID11254766
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole
SMILESCC1(C)OC[C@H]([C@@H]2C[C@H]3N=C(c4ccccc4)O[C@H]3O2)O1
InChIInChI=1S/C16H19NO4/c1-16(2)18-9-13(21-16)12-8-11-15(19-12)20-14(17-11)10-6-4-3-5-7-10/h3-7,11-13,15H,8-9H2,1-2H3/t11-,12+,13-,15-/m1/s1
InChIKeyQWLGHGQEZYVUTR-QVHKTLOISA-N
XLogP2.10
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-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,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole?
The IUPAC name of (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole (CID 11254766) is (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole?
The canonical SMILES for (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole is CC1(C)OC[C@H]([C@@H]2C[C@H]3N=C(c4ccccc4)O[C@H]3O2)O1.
What is the InChIKey of (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole?
The InChIKey is QWLGHGQEZYVUTR-QVHKTLOISA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)18-9-13(21-16)12-8-11-15(19-12)20-14(17-11)10-6-4-3-5-7-10/h3-7,11-13,15H,8-9H2,1-2H3/t11-,12+,13-,15-/m1/s1.
What are the key properties of (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole?
(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole has a molecular weight of 289.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazole is sourced from PubChem (CID 11254766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).