methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate

C28H30O12 — CID 67111323

IUPACmethyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc2)c1
InChIInChI=1S/C28H30O12/c1-15(29)35-14-23-24(36-16(2)30)25(37-17(3)31)26(38-18(4)32)28(40-23)39-22-11-9-19(10-12-22)20-7-6-8-21(13-20)27(33)34-5/h6-13,23-26,28H,14H2,1-5H3/t23-,24-,25-,26-,28+/m1/s1
InChIKeyQCWCGGMLXGDUNF-UMGWPWBVSA-N
MW558.54 g/mol
LogP2.60
Rot. Bonds9

About methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate

methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate (PubChem CID 67111323) has the molecular formula C28H30O12 and a molecular weight of 558.54 g/mol. Its IUPAC name is methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
PubChem CID67111323
Molecular FormulaC28H30O12
Molecular Weight558.54 g/mol
Exact Mass558.17
IUPAC Namemethyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc2)c1
InChIInChI=1S/C28H30O12/c1-15(29)35-14-23-24(36-16(2)30)25(37-17(3)31)26(38-18(4)32)28(40-23)39-22-11-9-19(10-12-22)20-7-6-8-21(13-20)27(33)34-5/h6-13,23-26,28H,14H2,1-5H3/t23-,24-,25-,26-,28+/m1/s1
InChIKeyQCWCGGMLXGDUNF-UMGWPWBVSA-N
XLogP2.60
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 46837524
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 122587867
[(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
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(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,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate
CID 70895870
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The IUPAC name of methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate (CID 67111323) is methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate is COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc2)c1.
What is the InChIKey of methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The InChIKey is QCWCGGMLXGDUNF-UMGWPWBVSA-N. The full InChI is InChI=1S/C28H30O12/c1-15(29)35-14-23-24(36-16(2)30)25(37-17(3)31)26(38-18(4)32)28(40-23)39-22-11-9-19(10-12-22)20-7-6-8-21(13-20)27(33)34-5/h6-13,23-26,28H,14H2,1-5H3/t23-,24-,25-,26-,28+/m1/s1.
What are the key properties of methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate?
methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate has a molecular weight of 558.54 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 67111323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).