[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C16H19NO5 — CID 144652849

IUPAC[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](c2ccc(N)cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H19NO5/c1-10(18)20-9-16-15(21-11(2)19)8-7-14(22-16)12-3-5-13(17)6-4-12/h3-8,14-16H,9,17H2,1-2H3/t14-,15-,16?/m0/s1
InChIKeyYZTMVKLVHUCNQN-KSCSMHSMSA-N
MW305.33 g/mol
LogP1.76
Rot. Bonds4

About [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 144652849) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID144652849
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](c2ccc(N)cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H19NO5/c1-10(18)20-9-16-15(21-11(2)19)8-7-14(22-16)12-3-5-13(17)6-4-12/h3-8,14-16H,9,17H2,1-2H3/t14-,15-,16?/m0/s1
InChIKeyYZTMVKLVHUCNQN-KSCSMHSMSA-N
XLogP1.76
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(2R,3S,6S)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11279791
[(2R,3S,6S)-3-acetyloxy-6-(3-tert-butyl-4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10882973
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S)-3-acetyloxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 118052431
dimethyl 5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate
CID 101367443
[(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 172704667
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 86697578

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 144652849) is [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1O[C@H](c2ccc(N)cc2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is YZTMVKLVHUCNQN-KSCSMHSMSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(18)20-9-16-15(21-11(2)19)8-7-14(22-16)12-3-5-13(17)6-4-12/h3-8,14-16H,9,17H2,1-2H3/t14-,15-,16?/m0/s1.
What are the key properties of [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 305.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 144652849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).