[(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite

C14H15BrClNO6 — CID 87496139

IUPAC[(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite
SMILESO=C[C@H](O)[C@@H](Oc1cc2ccccc2[nH]1)[C@@H](OCl)[C@@H](CO)OBr
InChIInChI=1S/C14H15BrClNO6/c15-22-11(7-19)14(23-16)13(10(20)6-18)21-12-5-8-3-1-2-4-9(8)17-12/h1-6,10-11,13-14,17,19-20H,7H2/t10-,11+,13+,14-/m0/s1
InChIKeyJYCSIBLDBKPUTL-UNJBNNCHSA-N
MW408.63 g/mol
LogP1.70
Rot. Bonds9

About [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite

[(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite (PubChem CID 87496139) has the molecular formula C14H15BrClNO6 and a molecular weight of 408.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite
PubChem CID87496139
Molecular FormulaC14H15BrClNO6
Molecular Weight408.63 g/mol
Exact Mass406.98
IUPAC Name[(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite
SMILESO=C[C@H](O)[C@@H](Oc1cc2ccccc2[nH]1)[C@@H](OCl)[C@@H](CO)OBr
InChIInChI=1S/C14H15BrClNO6/c15-22-11(7-19)14(23-16)13(10(20)6-18)21-12-5-8-3-1-2-4-9(8)17-12/h1-6,10-11,13-14,17,19-20H,7H2/t10-,11+,13+,14-/m0/s1
InChIKeyJYCSIBLDBKPUTL-UNJBNNCHSA-N
XLogP1.70
TPSA101.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(1H-indol-2-yloxy)oxane-3,4,5-triol
CID 44354693
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-2-yloxy)oxane-3,4,5-triol
CID 44354860
3-(1H-indol-2-yloxy)propane-1,2-diol
CID 23048023
Indolyl lactate
CID 129849052
1-(1h-Indol-2-yloxy) propan-2-ol
CID 154107800
[(2R,3S,4S,5R,6S)-3,5,6-trihydroxy-4-(1H-indol-2-yloxy)oxan-2-yl]methyl hypofluorite
CID 68529814
3-Indolyl-d-glycerol
CID 129711516
1-Indolyl-3-phospho-glycerin
CID 129888309
2-(hydroxymethyl)-6-(1H-indol-2-yloxy)oxane-3,4,5-triol
CID 18938731
2-(oxiran-2-ylmethoxy)-1H-indole
CID 21570821
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-2-yloxy)oxane-3,4,5-triol
CID 22841300
1H-indol-2-yl 3,5-dihydroxyhept-6-enoate
CID 23110633

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite?
The IUPAC name of [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite (CID 87496139) is [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite.
What is the SMILES notation for [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite?
The canonical SMILES for [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite is O=C[C@H](O)[C@@H](Oc1cc2ccccc2[nH]1)[C@@H](OCl)[C@@H](CO)OBr.
What is the InChIKey of [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite?
The InChIKey is JYCSIBLDBKPUTL-UNJBNNCHSA-N. The full InChI is InChI=1S/C14H15BrClNO6/c15-22-11(7-19)14(23-16)13(10(20)6-18)21-12-5-8-3-1-2-4-9(8)17-12/h1-6,10-11,13-14,17,19-20H,7H2/t10-,11+,13+,14-/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite?
[(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite has a molecular weight of 408.63 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-bromooxy-1,5-dihydroxy-4-(1H-indol-2-yloxy)-6-oxohexan-3-yl] hypochlorite is sourced from PubChem (CID 87496139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).