(3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C16H17NO5 — CID 101026254

IUPAC(3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2OC(c3cc(-c4ccccc4)on3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C16H17NO5/c1-16(2)20-14-12(18)13(19-15(14)21-16)10-8-11(22-17-10)9-6-4-3-5-7-9/h3-8,12-15,18H,1-2H3/t12-,13?,14+,15-/m1/s1
InChIKeyABGAZWFBIVFSIJ-FSJTYKKLSA-N
MW303.31 g/mol
LogP2.25
Rot. Bonds2

About (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 101026254) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID101026254
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2OC(c3cc(-c4ccccc4)on3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C16H17NO5/c1-16(2)20-14-12(18)13(19-15(14)21-16)10-8-11(22-17-10)9-6-4-3-5-7-9/h3-8,12-15,18H,1-2H3/t12-,13?,14+,15-/m1/s1
InChIKeyABGAZWFBIVFSIJ-FSJTYKKLSA-N
XLogP2.25
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 101026254) is (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2OC(c3cc(-c4ccccc4)on3)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is ABGAZWFBIVFSIJ-FSJTYKKLSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16(2)20-14-12(18)13(19-15(14)21-16)10-8-11(22-17-10)9-6-4-3-5-7-9/h3-8,12-15,18H,1-2H3/t12-,13?,14+,15-/m1/s1.
What are the key properties of (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 303.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-2,2-dimethyl-5-(5-phenyl-1,2-oxazol-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 101026254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).