[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate

C27H29NO12 — CID 135615506

IUPAC[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(/C(=N/O)c3ccccc3)c(O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H29NO12/c1-14(29)35-13-22-24(36-15(2)30)25(37-16(3)31)26(38-17(4)32)27(40-22)39-19-10-11-20(21(33)12-19)23(28-34)18-8-6-5-7-9-18/h5-12,22,24-27,33-34H,13H2,1-4H3/b28-23+
InChIKeyLGGWIFCVDQIBES-WEMUOSSPSA-N
MW559.52 g/mol
LogP2.08
Rot. Bonds9

About [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 135615506) has the molecular formula C27H29NO12 and a molecular weight of 559.52 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID135615506
Molecular FormulaC27H29NO12
Molecular Weight559.52 g/mol
Exact Mass559.17
IUPAC Name[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(/C(=N/O)c3ccccc3)c(O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H29NO12/c1-14(29)35-13-22-24(36-15(2)30)25(37-16(3)31)26(38-17(4)32)27(40-22)39-19-10-11-20(21(33)12-19)23(28-34)18-8-6-5-7-9-18/h5-12,22,24-27,33-34H,13H2,1-4H3/b28-23+
InChIKeyLGGWIFCVDQIBES-WEMUOSSPSA-N
XLogP2.08
TPSA176.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 95370742
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 98393012
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 52916637
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711765
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711662
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638434
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 124896841
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 25088379
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-fluorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638514
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate (CID 135615506) is [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(/C(=N/O)c3ccccc3)c(O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is LGGWIFCVDQIBES-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H29NO12/c1-14(29)35-13-22-24(36-15(2)30)25(37-16(3)31)26(38-17(4)32)27(40-22)39-19-10-11-20(21(33)12-19)23(28-34)18-8-6-5-7-9-18/h5-12,22,24-27,33-34H,13H2,1-4H3/b28-23+.
What are the key properties of [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 559.52 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[3-hydroxy-4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 135615506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).