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

C17H19NO8 — CID 132602573

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO8/c1-11(19)23-10-16-15(25-12(2)20)7-8-17(26-16)24-9-13-3-5-14(6-4-13)18(21)22/h3-8,15-17H,9-10H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyFPULIYNYETWBTK-BBWFWOEESA-N
MW365.34 g/mol
LogP1.89
Rot. Bonds7

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

[(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 132602573) has the molecular formula C17H19NO8 and a molecular weight of 365.34 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID132602573
Molecular FormulaC17H19NO8
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO8/c1-11(19)23-10-16-15(25-12(2)20)7-8-17(26-16)24-9-13-3-5-14(6-4-13)18(21)22/h3-8,15-17H,9-10H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyFPULIYNYETWBTK-BBWFWOEESA-N
XLogP1.89
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
(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,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S)-3-acetyloxy-6-[(2-methoxyphenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101405813
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759
[3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 85372796
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 132602573) is [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FPULIYNYETWBTK-BBWFWOEESA-N. The full InChI is InChI=1S/C17H19NO8/c1-11(19)23-10-16-15(25-12(2)20)7-8-17(26-16)24-9-13-3-5-14(6-4-13)18(21)22/h3-8,15-17H,9-10H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 365.34 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 132602573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).