methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

C45H51NO20 — CID 134140925

IUPACmethyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
SMILESCOC(=O)C1(C)OC[C@H]2O[C@@H](OC3CCC(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4N4C(=O)c5ccccc5C4=O)CC3)[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C45H51NO20/c1-22(47)56-20-31-34(58-23(2)48)36(59-24(3)49)33(46-39(51)29-14-10-11-15-30(29)40(46)52)42(63-31)61-27-16-18-28(19-17-27)62-43-38(60-25(4)50)37(65-41(53)26-12-8-7-9-13-26)35-32(64-43)21-57-45(5,66-35)44(54)55-6/h7-15,27-28,31-38,42-43H,16-21H2,1-6H3/t27?,28?,31-,32-,33-,34-,35+,36-,37+,38-,42-,43-,45?/m1/s1
InChIKeyOWZPBMHHRNRRCU-CYNCNOBISA-N
MW925.89 g/mol
LogP2.33
Rot. Bonds13

About methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate (PubChem CID 134140925) has the molecular formula C45H51NO20 and a molecular weight of 925.89 g/mol. Its IUPAC name is methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
PubChem CID134140925
Molecular FormulaC45H51NO20
Molecular Weight925.89 g/mol
Exact Mass925.30
IUPAC Namemethyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
SMILESCOC(=O)C1(C)OC[C@H]2O[C@@H](OC3CCC(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4N4C(=O)c5ccccc5C4=O)CC3)[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C45H51NO20/c1-22(47)56-20-31-34(58-23(2)48)36(59-24(3)49)33(46-39(51)29-14-10-11-15-30(29)40(46)52)42(63-31)61-27-16-18-28(19-17-27)62-43-38(60-25(4)50)37(65-41(53)26-12-8-7-9-13-26)35-32(64-43)21-57-45(5,66-35)44(54)55-6/h7-15,27-28,31-38,42-43H,16-21H2,1-6H3/t27?,28?,31-,32-,33-,34-,35+,36-,37+,38-,42-,43-,45?/m1/s1
InChIKeyOWZPBMHHRNRRCU-CYNCNOBISA-N
XLogP2.33
TPSA250.56 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.89
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?
The IUPAC name of methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate (CID 134140925) is methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate.
What is the SMILES notation for methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?
The canonical SMILES for methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate is COC(=O)C1(C)OC[C@H]2O[C@@H](OC3CCC(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4N4C(=O)c5ccccc5C4=O)CC3)[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?
The InChIKey is OWZPBMHHRNRRCU-CYNCNOBISA-N. The full InChI is InChI=1S/C45H51NO20/c1-22(47)56-20-31-34(58-23(2)48)36(59-24(3)49)33(46-39(51)29-14-10-11-15-30(29)40(46)52)42(63-31)61-27-16-18-28(19-17-27)62-43-38(60-25(4)50)37(65-41(53)26-12-8-7-9-13-26)35-32(64-43)21-57-45(5,66-35)44(54)55-6/h7-15,27-28,31-38,42-43H,16-21H2,1-6H3/t27?,28?,31-,32-,33-,34-,35+,36-,37+,38-,42-,43-,45?/m1/s1.
What are the key properties of methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?
methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate has a molecular weight of 925.89 g/mol, XLogP of 2.33, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate is sourced from PubChem (CID 134140925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).