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

C16H19NO5 — CID 39355548

IUPAC(3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(c4ccccc4)=N[C@@H]3[C@H]2O)O1
InChIInChI=1S/C16H19NO5/c1-16(2)19-8-10(22-16)13-12(18)11-15(20-13)21-14(17-11)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11+,12+,13+,15+/m0/s1
InChIKeyGRTJSQNBKOOWFS-KMCWBVRRSA-N
MW305.33 g/mol
LogP1.07
Rot. Bonds2

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

(3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol (PubChem CID 39355548) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol
PubChem CID39355548
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(c4ccccc4)=N[C@@H]3[C@H]2O)O1
InChIInChI=1S/C16H19NO5/c1-16(2)19-8-10(22-16)13-12(18)11-15(20-13)21-14(17-11)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11+,12+,13+,15+/m0/s1
InChIKeyGRTJSQNBKOOWFS-KMCWBVRRSA-N
XLogP1.07
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol?
The IUPAC name of (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol (CID 39355548) is (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol.
What is the SMILES notation for (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol?
The canonical SMILES for (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol is CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(c4ccccc4)=N[C@@H]3[C@H]2O)O1.
What is the InChIKey of (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol?
The InChIKey is GRTJSQNBKOOWFS-KMCWBVRRSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)19-8-10(22-16)13-12(18)11-15(20-13)21-14(17-11)9-6-4-3-5-7-9/h3-7,10-13,15,18H,8H2,1-2H3/t10-,11+,12+,13+,15+/m0/s1.
What are the key properties of (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol?
(3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol has a molecular weight of 305.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-6-ol is sourced from PubChem (CID 39355548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).