[(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate

C22H24BrClN2O9 — CID 174084501

IUPAC[(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(Oc2c[nH]c3ccc(Br)c(Cl)c23)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H24BrClN2O9/c1-9(27)26-19-21(33-12(4)30)20(32-11(3)29)16(8-31-10(2)28)35-22(19)34-15-7-25-14-6-5-13(23)18(24)17(14)15/h5-7,16,19-22,25H,8H2,1-4H3,(H,26,27)/t16?,19?,20-,21-,22?/m1/s1
InChIKeyBOHBTLDYISQVDI-CJOWXUTPSA-N
MW575.80 g/mol
LogP2.62
Rot. Bonds7

About [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate

[(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 174084501) has the molecular formula C22H24BrClN2O9 and a molecular weight of 575.80 g/mol. Its IUPAC name is [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate
PubChem CID174084501
Molecular FormulaC22H24BrClN2O9
Molecular Weight575.80 g/mol
Exact Mass574.04
IUPAC Name[(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(Oc2c[nH]c3ccc(Br)c(Cl)c23)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H24BrClN2O9/c1-9(27)26-19-21(33-12(4)30)20(32-11(3)29)16(8-31-10(2)28)35-22(19)34-15-7-25-14-6-5-13(23)18(24)17(14)15/h5-7,16,19-22,25H,8H2,1-4H3,(H,26,27)/t16?,19?,20-,21-,22?/m1/s1
InChIKeyBOHBTLDYISQVDI-CJOWXUTPSA-N
XLogP2.62
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.80
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,4S,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 26470564
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate (CID 174084501) is [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(Oc2c[nH]c3ccc(Br)c(Cl)c23)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate?
The InChIKey is BOHBTLDYISQVDI-CJOWXUTPSA-N. The full InChI is InChI=1S/C22H24BrClN2O9/c1-9(27)26-19-21(33-12(4)30)20(32-11(3)29)16(8-31-10(2)28)35-22(19)34-15-7-25-14-6-5-13(23)18(24)17(14)15/h5-7,16,19-22,25H,8H2,1-4H3,(H,26,27)/t16?,19?,20-,21-,22?/m1/s1.
What are the key properties of [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate?
[(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 575.80 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-acetamido-3,4-diacetyloxy-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 174084501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).