1-[(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 59311365

IUPAC1-[(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)N1C2[C@@H](OC1(C)C)C(OCc1ccccc1)O[C@@H]2CO
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-YHNBSYBMSA-N
MW321.37 g/mol
LogP1.27
Rot. Bonds4

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

1-[(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 59311365) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[(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-[(4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone
PubChem CID59311365
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-[(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)N1C2[C@@H](OC1(C)C)C(OCc1ccccc1)O[C@@H]2CO
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-YHNBSYBMSA-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-[(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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Related Compounds

[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 18651243
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206

Frequently Asked Questions

What is the IUPAC name of 1-[(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-[(4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone (CID 59311365) is 1-[(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-[(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-[(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)N1C2[C@@H](OC1(C)C)C(OCc1ccccc1)O[C@@H]2CO.
What is the InChIKey of 1-[(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-YHNBSYBMSA-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-[(4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone?
1-[(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-[(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 59311365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).