[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium

C21H25NO12 — CID 140721781

IUPAC[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2[NH2+][O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO12/c1-10(24)29-9-17-18(30-11(2)25)19(31-12(3)26)20(32-13(4)27)21(34-17)33-16-6-5-14(8-23)7-15(16)22-28/h5-8,17-21H,9,22H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyORDLURQARBMTBA-XDWAVFMPSA-N
MW483.43 g/mol
LogP-0.35
Rot. Bonds9

About [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium

[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium (PubChem CID 140721781) has the molecular formula C21H25NO12 and a molecular weight of 483.43 g/mol. Its IUPAC name is [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium.

Molecular Properties

Compound Name[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium
PubChem CID140721781
Molecular FormulaC21H25NO12
Molecular Weight483.43 g/mol
Exact Mass483.14
IUPAC Name[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2[NH2+][O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO12/c1-10(24)29-9-17-18(30-11(2)25)19(31-12(3)26)20(32-13(4)27)21(34-17)33-16-6-5-14(8-23)7-15(16)22-28/h5-8,17-21H,9,22H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyORDLURQARBMTBA-XDWAVFMPSA-N
XLogP-0.35
TPSA180.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate
CID 134392338
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124745245
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773

Frequently Asked Questions

What is the IUPAC name of [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium?
The IUPAC name of [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium (CID 140721781) is [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium.
What is the SMILES notation for [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium?
The canonical SMILES for [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2[NH2+][O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium?
The InChIKey is ORDLURQARBMTBA-XDWAVFMPSA-N. The full InChI is InChI=1S/C21H25NO12/c1-10(24)29-9-17-18(30-11(2)25)19(31-12(3)26)20(32-13(4)27)21(34-17)33-16-6-5-14(8-23)7-15(16)22-28/h5-8,17-21H,9,22H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium?
[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium has a molecular weight of 483.43 g/mol, XLogP of -0.35, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium is sourced from PubChem (CID 140721781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).