[(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate

C22H29NO14 — CID 14754761

IUPAC[(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@@]1(COC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)OC2=O
InChIInChI=1S/C22H29NO14/c1-9(24)23-19-17(35-14(6)29)16(34-13(5)28)18-21(30)36-20(22(19,37-18)8-32-11(3)26)15(33-12(4)27)7-31-10(2)25/h15-20H,7-8H2,1-6H3,(H,23,24)/t15-,16+,17+,18+,19-,20-,22-/m1/s1
InChIKeyPQCRHJJBNNSNBJ-OZWIYPJGSA-N
MW531.47 g/mol
LogP-1.52
Rot. Bonds9

About [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate

[(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate (PubChem CID 14754761) has the molecular formula C22H29NO14 and a molecular weight of 531.47 g/mol. Its IUPAC name is [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate
PubChem CID14754761
Molecular FormulaC22H29NO14
Molecular Weight531.47 g/mol
Exact Mass531.16
IUPAC Name[(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@@]1(COC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)OC2=O
InChIInChI=1S/C22H29NO14/c1-9(24)23-19-17(35-14(6)29)16(34-13(5)28)18-21(30)36-20(22(19,37-18)8-32-11(3)26)15(33-12(4)27)7-31-10(2)25/h15-20H,7-8H2,1-6H3,(H,23,24)/t15-,16+,17+,18+,19-,20-,22-/m1/s1
InChIKeyPQCRHJJBNNSNBJ-OZWIYPJGSA-N
XLogP-1.52
TPSA196.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate with MolForge

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Related Compounds

methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14754763
[(1S,2S,3R,4S,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10362888
[(1R,2R,3S,4R,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10318137
[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 102012703
[(2R)-2-[(2S,3R,3aR,4R,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 11245335
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate
CID 101202873
[(2R)-2-acetyloxy-2-[(2R,3R,4S)-3,4-diacetyloxythiolan-2-yl]ethyl] acetate
CID 101191189
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate (CID 14754761) is [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@@]1(COC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)OC2=O.
What is the InChIKey of [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate?
The InChIKey is PQCRHJJBNNSNBJ-OZWIYPJGSA-N. The full InChI is InChI=1S/C22H29NO14/c1-9(24)23-19-17(35-14(6)29)16(34-13(5)28)18-21(30)36-20(22(19,37-18)8-32-11(3)26)15(33-12(4)27)7-31-10(2)25/h15-20H,7-8H2,1-6H3,(H,23,24)/t15-,16+,17+,18+,19-,20-,22-/m1/s1.
What are the key properties of [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate?
[(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate has a molecular weight of 531.47 g/mol, XLogP of -1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 14754761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).