[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate

C19H20BrNO7 — CID 23267754

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2ccc3cc(Br)ccc32)OC[C@@H]1OC(C)=O
InChIInChI=1S/C19H20BrNO7/c1-10(22)26-16-9-25-19(18(28-12(3)24)17(16)27-11(2)23)21-7-6-13-8-14(20)4-5-15(13)21/h4-8,16-19H,9H2,1-3H3/t16-,17-,18+,19+/m0/s1
InChIKeyIFZQHUGJEWOYJI-INDMIFKZSA-N
MW454.27 g/mol
LogP2.73
Rot. Bonds4

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate (PubChem CID 23267754) has the molecular formula C19H20BrNO7 and a molecular weight of 454.27 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate
PubChem CID23267754
Molecular FormulaC19H20BrNO7
Molecular Weight454.27 g/mol
Exact Mass453.04
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2ccc3cc(Br)ccc32)OC[C@@H]1OC(C)=O
InChIInChI=1S/C19H20BrNO7/c1-10(22)26-16-9-25-19(18(28-12(3)24)17(16)27-11(2)23)21-7-6-13-8-14(20)4-5-15(13)21/h4-8,16-19H,9H2,1-3H3/t16-,17-,18+,19+/m0/s1
InChIKeyIFZQHUGJEWOYJI-INDMIFKZSA-N
XLogP2.73
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
CID 50993150
[4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate
CID 3808513
2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid
CID 40580804
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-formylindol-1-yl)oxan-3-yl] acetate
CID 50993297
[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate
CID 20980734
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate
CID 25012129
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
CID 44582320
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate
CID 129439996
[(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate
CID 23267847
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(6-chloro-1-oxo-3,4-dihydropyrano[3,4-b]indol-9-yl)oxan-3-yl] acetate
CID 56931252
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyloxan-3-yl] acetate
CID 10651067

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate (CID 23267754) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2ccc3cc(Br)ccc32)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate?
The InChIKey is IFZQHUGJEWOYJI-INDMIFKZSA-N. The full InChI is InChI=1S/C19H20BrNO7/c1-10(22)26-16-9-25-19(18(28-12(3)24)17(16)27-11(2)23)21-7-6-13-8-14(20)4-5-15(13)21/h4-8,16-19H,9H2,1-3H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate has a molecular weight of 454.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate is sourced from PubChem (CID 23267754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).