[(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate

C23H25NO6 — CID 23257507

IUPAC[(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)O[C@H](COC(C)=O)C[C@H]3ON2Cc2ccccc2)cc1
InChIInChI=1S/C23H25NO6/c1-15(25)28-14-19-12-20-21(23(26)29-19)22(17-8-10-18(27-2)11-9-17)24(30-20)13-16-6-4-3-5-7-16/h3-11,19-22H,12-14H2,1-2H3/t19-,20+,21-,22+/m0/s1
InChIKeyQFYSPXOJNKVMLG-LNRXMEIDSA-N
MW411.45 g/mol
LogP3.05
Rot. Bonds6

About [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate

[(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate (PubChem CID 23257507) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate
PubChem CID23257507
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)O[C@H](COC(C)=O)C[C@H]3ON2Cc2ccccc2)cc1
InChIInChI=1S/C23H25NO6/c1-15(25)28-14-19-12-20-21(23(26)29-19)22(17-8-10-18(27-2)11-9-17)24(30-20)13-16-6-4-3-5-7-16/h3-11,19-22H,12-14H2,1-2H3/t19-,20+,21-,22+/m0/s1
InChIKeyQFYSPXOJNKVMLG-LNRXMEIDSA-N
XLogP3.05
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate with MolForge

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Related Compounds

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ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid
CID 10856544
[4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate
CID 13014375
[3-(4-chlorophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate
CID 11381971
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 10551317
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782
[1-benzyl-2-(4-methoxyphenyl)-3,4-dihydro-2H-pyridin-3-yl]methanol
CID 175425747
[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate
CID 11179499
2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 134083025

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate?
The IUPAC name of [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate (CID 23257507) is [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate.
What is the SMILES notation for [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate?
The canonical SMILES for [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate is COc1ccc([C@@H]2[C@H]3C(=O)O[C@H](COC(C)=O)C[C@H]3ON2Cc2ccccc2)cc1.
What is the InChIKey of [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate?
The InChIKey is QFYSPXOJNKVMLG-LNRXMEIDSA-N. The full InChI is InChI=1S/C23H25NO6/c1-15(25)28-14-19-12-20-21(23(26)29-19)22(17-8-10-18(27-2)11-9-17)24(30-20)13-16-6-4-3-5-7-16/h3-11,19-22H,12-14H2,1-2H3/t19-,20+,21-,22+/m0/s1.
What are the key properties of [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate?
[(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate has a molecular weight of 411.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,7aR)-2-benzyl-3-(4-methoxyphenyl)-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-d][1,2]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 23257507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).