[3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde

C23H28N2O11 — CID 142513514

IUPAC[3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde
SMILESC=O.C=O.CC(=O)OCC1OC(Oc2ccccc2On2ccnc2)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H24N2O9.2CH2O/c1-13(24)27-11-19-21(29-15(3)26)18(28-14(2)25)10-20(31-19)30-16-6-4-5-7-17(16)32-23-9-8-22-12-23;2*1-2/h4-9,12,18-21H,10-11H2,1-3H3;2*1H2
InChIKeyWPJPYHHOBGMDHQ-UHFFFAOYSA-N
MW508.48 g/mol
LogP1.28
Rot. Bonds8

About [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde

[3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde (PubChem CID 142513514) has the molecular formula C23H28N2O11 and a molecular weight of 508.48 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde
PubChem CID142513514
Molecular FormulaC23H28N2O11
Molecular Weight508.48 g/mol
Exact Mass508.17
IUPAC Name[3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde
SMILESC=O.C=O.CC(=O)OCC1OC(Oc2ccccc2On2ccnc2)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H24N2O9.2CH2O/c1-13(24)27-11-19-21(29-15(3)26)18(28-14(2)25)10-20(31-19)30-16-6-4-5-7-17(16)32-23-9-8-22-12-23;2*1-2/h4-9,12,18-21H,10-11H2,1-3H3;2*1H2
InChIKeyWPJPYHHOBGMDHQ-UHFFFAOYSA-N
XLogP1.28
TPSA158.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
CID 141081236
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate
CID 137402586
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
CID 145416141
[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate
CID 10067527
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 126615461
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde?
The IUPAC name of [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde (CID 142513514) is [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde.
What is the SMILES notation for [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde?
The canonical SMILES for [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde is C=O.C=O.CC(=O)OCC1OC(Oc2ccccc2On2ccnc2)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde?
The InChIKey is WPJPYHHOBGMDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O9.2CH2O/c1-13(24)27-11-19-21(29-15(3)26)18(28-14(2)25)10-20(31-19)30-16-6-4-5-7-17(16)32-23-9-8-22-12-23;2*1-2/h4-9,12,18-21H,10-11H2,1-3H3;2*1H2.
What are the key properties of [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde?
[3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde has a molecular weight of 508.48 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde is sourced from PubChem (CID 142513514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).