1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone

C17H23NO5 — CID 134940618

IUPAC1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone
SMILESCC(=O)N1[C@@H]2[C@@H](CO)OC(OCc3ccccc3)[C@@H]2OC1(C)C
InChIInChI=1S/C17H23NO5/c1-11(20)18-14-13(9-19)22-16(15(14)23-17(18,2)3)21-10-12-7-5-4-6-8-12/h4-8,13-16,19H,9-10H2,1-3H3/t13-,14-,15-,16?/m1/s1
InChIKeyVPVZUFIDBUIVMJ-SLCRAUQTSA-N
MW321.37 g/mol
LogP1.27
Rot. Bonds4

About 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone

1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone (PubChem CID 134940618) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone
PubChem CID134940618
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone
SMILESCC(=O)N1[C@@H]2[C@@H](CO)OC(OCc3ccccc3)[C@@H]2OC1(C)C
InChIInChI=1S/C17H23NO5/c1-11(20)18-14-13(9-19)22-16(15(14)23-17(18,2)3)21-10-12-7-5-4-6-8-12/h4-8,13-16,19H,9-10H2,1-3H3/t13-,14-,15-,16?/m1/s1
InChIKeyVPVZUFIDBUIVMJ-SLCRAUQTSA-N
XLogP1.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone?
The IUPAC name of 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone (CID 134940618) is 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone?
The canonical SMILES for 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone is CC(=O)N1[C@@H]2[C@@H](CO)OC(OCc3ccccc3)[C@@H]2OC1(C)C.
What is the InChIKey of 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone?
The InChIKey is VPVZUFIDBUIVMJ-SLCRAUQTSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(20)18-14-13(9-19)22-16(15(14)23-17(18,2)3)21-10-12-7-5-4-6-8-12/h4-8,13-16,19H,9-10H2,1-3H3/t13-,14-,15-,16?/m1/s1.
What are the key properties of 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone?
1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone has a molecular weight of 321.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone is sourced from PubChem (CID 134940618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).