[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate

C38H43N5O8 — CID 158006301

IUPAC[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(C)c3c(N=[N+]=[N-])ccnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C22H23N5O3.C16H20O5/c1-4-17-14(3)19(30-22(28)15-8-6-5-7-9-15)21(29-17)27-12-13(2)18-16(25-26-23)10-11-24-20(18)27;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12/h5-12,14,17,19,21H,4H2,1-3H3;5-10,13-14,16H,4H2,1-3H3/t14-,17-,19-,21-;10-,13-,14-,16-/m11/s1
InChIKeyFEIHRQFFCBHDPX-GVNVMKACSA-N
MW697.79 g/mol
LogP8.00
Rot. Bonds9

About [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate

[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate (PubChem CID 158006301) has the molecular formula C38H43N5O8 and a molecular weight of 697.79 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
PubChem CID158006301
Molecular FormulaC38H43N5O8
Molecular Weight697.79 g/mol
Exact Mass697.31
IUPAC Name[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(C)c3c(N=[N+]=[N-])ccnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C22H23N5O3.C16H20O5/c1-4-17-14(3)19(30-22(28)15-8-6-5-7-9-15)21(29-17)27-12-13(2)18-16(25-26-23)10-11-24-20(18)27;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12/h5-12,14,17,19,21H,4H2,1-3H3;5-10,13-14,16H,4H2,1-3H3/t14-,17-,19-,21-;10-,13-,14-,16-/m11/s1
InChIKeyFEIHRQFFCBHDPX-GVNVMKACSA-N
XLogP8.00
TPSA163.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate with MolForge

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Related Compounds

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[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
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[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
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[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
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[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate
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[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169
[(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 159050719
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate (CID 158006301) is [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate is CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2cc(C)c3c(N=[N+]=[N-])ccnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate?
The InChIKey is FEIHRQFFCBHDPX-GVNVMKACSA-N. The full InChI is InChI=1S/C22H23N5O3.C16H20O5/c1-4-17-14(3)19(30-22(28)15-8-6-5-7-9-15)21(29-17)27-12-13(2)18-16(25-26-23)10-11-24-20(18)27;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12/h5-12,14,17,19,21H,4H2,1-3H3;5-10,13-14,16H,4H2,1-3H3/t14-,17-,19-,21-;10-,13-,14-,16-/m11/s1.
What are the key properties of [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate?
[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate has a molecular weight of 697.79 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 158006301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).