methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate

C28H28O13 — CID 170180708

IUPACmethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H28O13/c1-15(30)37-22-23(38-16(2)31)25(39-17(3)32)28(41-24(22)27(34)35-4)40-21-11-10-19(13-29)12-20(21)26(33)36-14-18-8-6-5-7-9-18/h5-13,22-25,28H,14H2,1-4H3/t22-,23+,24+,25-,28-/m1/s1
InChIKeyIQEUOSCWOINFPG-LKNBFUSASA-N
MW572.52 g/mol
LogP1.93
Rot. Bonds10

About methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate

methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate (PubChem CID 170180708) has the molecular formula C28H28O13 and a molecular weight of 572.52 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
PubChem CID170180708
Molecular FormulaC28H28O13
Molecular Weight572.52 g/mol
Exact Mass572.15
IUPAC Namemethyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H28O13/c1-15(30)37-22-23(38-16(2)31)25(39-17(3)32)28(41-24(22)27(34)35-4)40-21-11-10-19(13-29)12-20(21)26(33)36-14-18-8-6-5-7-9-18/h5-13,22-25,28H,14H2,1-4H3/t22-,23+,24+,25-,28-/m1/s1
InChIKeyIQEUOSCWOINFPG-LKNBFUSASA-N
XLogP1.93
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
CID 10813662
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-2-carboxylate
CID 121376413
benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate
CID 165053401
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate
CID 134350657
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
[(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate
CID 165058040
[(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
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 129152393

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate (CID 170180708) is methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
The InChIKey is IQEUOSCWOINFPG-LKNBFUSASA-N. The full InChI is InChI=1S/C28H28O13/c1-15(30)37-22-23(38-16(2)31)25(39-17(3)32)28(41-24(22)27(34)35-4)40-21-11-10-19(13-29)12-20(21)26(33)36-14-18-8-6-5-7-9-18/h5-13,22-25,28H,14H2,1-4H3/t22-,23+,24+,25-,28-/m1/s1.
What are the key properties of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate?
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate has a molecular weight of 572.52 g/mol, XLogP of 1.93, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate is sourced from PubChem (CID 170180708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).