[(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate

C32H42N4O6 — CID 54268197

IUPAC[(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate
SMILESCC(C)(Cc1ccccc1)C(=O)O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1(CCc1c[nH]c2ccccc12)OCCCCCN=[N+]=[N-]
InChIInChI=1S/C32H42N4O6/c1-31(2,20-23-11-5-3-6-12-23)30(39)41-29-19-27(38)28(22-37)42-32(29,40-18-10-4-9-17-35-36-33)16-15-24-21-34-26-14-8-7-13-25(24)26/h3,5-8,11-14,21,27-29,34,37-38H,4,9-10,15-20,22H2,1-2H3/t27-,28+,29+,32+/m0/s1
InChIKeyRIGFLUVAZHNSKE-FQNXFSSYSA-N
MW578.71 g/mol
LogP5.62
Rot. Bonds15

About [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate

[(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate (PubChem CID 54268197) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate
PubChem CID54268197
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Name[(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate
SMILESCC(C)(Cc1ccccc1)C(=O)O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1(CCc1c[nH]c2ccccc12)OCCCCCN=[N+]=[N-]
InChIInChI=1S/C32H42N4O6/c1-31(2,20-23-11-5-3-6-12-23)30(39)41-29-19-27(38)28(22-37)42-32(29,40-18-10-4-9-17-35-36-33)16-15-24-21-34-26-14-8-7-13-25(24)26/h3,5-8,11-14,21,27-29,34,37-38H,4,9-10,15-20,22H2,1-2H3/t27-,28+,29+,32+/m0/s1
InChIKeyRIGFLUVAZHNSKE-FQNXFSSYSA-N
XLogP5.62
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate (CID 54268197) is [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate is CC(C)(Cc1ccccc1)C(=O)O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1(CCc1c[nH]c2ccccc12)OCCCCCN=[N+]=[N-].
What is the InChIKey of [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate?
The InChIKey is RIGFLUVAZHNSKE-FQNXFSSYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-31(2,20-23-11-5-3-6-12-23)30(39)41-29-19-27(38)28(22-37)42-32(29,40-18-10-4-9-17-35-36-33)16-15-24-21-34-26-14-8-7-13-25(24)26/h3,5-8,11-14,21,27-29,34,37-38H,4,9-10,15-20,22H2,1-2H3/t27-,28+,29+,32+/m0/s1.
What are the key properties of [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate?
[(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate has a molecular weight of 578.71 g/mol, XLogP of 5.62, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6R)-2-(5-azidopentoxy)-5-hydroxy-6-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 54268197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).