[4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate

C25H28N2O12 — CID 71027414

IUPAC[4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(COC(=O)n3ccnc3)cc2)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28N2O12/c1-14(28)33-12-20-21(35-15(2)29)22(36-16(3)30)23(37-17(4)31)24(39-20)38-19-7-5-18(6-8-19)11-34-25(32)27-10-9-26-13-27/h5-10,13,20-24H,11-12H2,1-4H3/t20?,21-,22?,23+,24-/m1/s1
InChIKeyCJOJIDATHYXKHY-VZAIETPKSA-N
MW548.50 g/mol
LogP1.53
Rot. Bonds9

About [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate

[4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate (PubChem CID 71027414) has the molecular formula C25H28N2O12 and a molecular weight of 548.50 g/mol. Its IUPAC name is [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate
PubChem CID71027414
Molecular FormulaC25H28N2O12
Molecular Weight548.50 g/mol
Exact Mass548.16
IUPAC Name[4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(COC(=O)n3ccnc3)cc2)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28N2O12/c1-14(28)33-12-20-21(35-15(2)29)22(36-16(3)30)23(37-17(4)31)24(39-20)38-19-7-5-18(6-8-19)11-34-25(32)27-10-9-26-13-27/h5-10,13,20-24H,11-12H2,1-4H3/t20?,21-,22?,23+,24-/m1/s1
InChIKeyCJOJIDATHYXKHY-VZAIETPKSA-N
XLogP1.53
TPSA167.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57343668
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride
CID 178065823

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate?
The IUPAC name of [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate (CID 71027414) is [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate.
What is the SMILES notation for [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate?
The canonical SMILES for [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate is CC(=O)OCC1O[C@@H](Oc2ccc(COC(=O)n3ccnc3)cc2)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate?
The InChIKey is CJOJIDATHYXKHY-VZAIETPKSA-N. The full InChI is InChI=1S/C25H28N2O12/c1-14(28)33-12-20-21(35-15(2)29)22(36-16(3)30)23(37-17(4)31)24(39-20)38-19-7-5-18(6-8-19)11-34-25(32)27-10-9-26-13-27/h5-10,13,20-24H,11-12H2,1-4H3/t20?,21-,22?,23+,24-/m1/s1.
What are the key properties of [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate?
[4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate has a molecular weight of 548.50 g/mol, XLogP of 1.53, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate is sourced from PubChem (CID 71027414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).