[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

C19H20INO9 — CID 122218143

IUPAC[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccc(I)cc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H20INO9/c1-9(22)21-15-17(30-19(21)25)16(27-11(3)24)14(8-26-10(2)23)29-18(15)28-13-6-4-12(20)5-7-13/h4-7,14-18H,8H2,1-3H3/t14-,15-,16-,17-,18?/m1/s1
InChIKeyMQBZJQCYGPZLGS-XNIMBYMISA-N
MW533.27 g/mol
LogP1.63
Rot. Bonds5

About [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 122218143) has the molecular formula C19H20INO9 and a molecular weight of 533.27 g/mol. Its IUPAC name is [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
PubChem CID122218143
Molecular FormulaC19H20INO9
Molecular Weight533.27 g/mol
Exact Mass533.02
IUPAC Name[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccc(I)cc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H20INO9/c1-9(22)21-15-17(30-19(21)25)16(27-11(3)24)14(8-26-10(2)23)29-18(15)28-13-6-4-12(20)5-7-13/h4-7,14-18H,8H2,1-3H3/t14-,15-,16-,17-,18?/m1/s1
InChIKeyMQBZJQCYGPZLGS-XNIMBYMISA-N
XLogP1.63
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate with MolForge

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Related Compounds

[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 122218151
methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate
CID 122218146
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The IUPAC name of [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 122218143) is [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccc(I)cc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The InChIKey is MQBZJQCYGPZLGS-XNIMBYMISA-N. The full InChI is InChI=1S/C19H20INO9/c1-9(22)21-15-17(30-19(21)25)16(27-11(3)24)14(8-26-10(2)23)29-18(15)28-13-6-4-12(20)5-7-13/h4-7,14-18H,8H2,1-3H3/t14-,15-,16-,17-,18?/m1/s1.
What are the key properties of [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 533.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 122218143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).