methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate

C13H17BrO10 — CID 20659743

IUPACmethyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate
SMILESCOC(=O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)Br
InChIInChI=1S/C13H17BrO10/c1-5(15)11(21,8(18)9(19)24-4)13(23,7(3)17)12(22,6(2)16)10(14)20/h8,18,21-23H,1-4H3/t8-,11-,12+,13+/m1/s1
InChIKeyAWEXYNDZGNQSGB-KMLBCRHOSA-N
MW413.17 g/mol
LogP-2.60
Rot. Bonds8

About methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate

methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate (PubChem CID 20659743) has the molecular formula C13H17BrO10 and a molecular weight of 413.17 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate
PubChem CID20659743
Molecular FormulaC13H17BrO10
Molecular Weight413.17 g/mol
Exact Mass412.00
IUPAC Namemethyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate
SMILESCOC(=O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)Br
InChIInChI=1S/C13H17BrO10/c1-5(15)11(21,8(18)9(19)24-4)13(23,7(3)17)12(22,6(2)16)10(14)20/h8,18,21-23H,1-4H3/t8-,11-,12+,13+/m1/s1
InChIKeyAWEXYNDZGNQSGB-KMLBCRHOSA-N
XLogP-2.60
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.17
LogP ≤ 5-2.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate with MolForge

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Related Compounds

[(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate
CID 54227212
2,3,4,6-Tetra-acetyl glucosyl bromide
CID 67562059
Tetraacetylbromglucose
CID 129630287
Triacetylglucose
CID 129637884
2,3,4,6-Tetraacetyl-alpha-D-glucopyranosyl bromide
CID 129674630
2,3,4,6-O-tetra-acetyl-alpha-d-glucopyranosyl bromide
CID 129724468
[(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate
CID 56633020
[(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate
CID 121334780
[(4S,5S,6R,7R)-4,5-diacetyl-5-fluorooxy-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate
CID 121334781
Tetraacetyl thioglucose
CID 54106291
(3S,4R,5R)-4,5-bis(carboxymethyl)-3,4,5-trihydroxy-3-(3-hydroxy-2-oxopentanoyl)-6-oxooctanedioic acid
CID 91469561
Dibrom-Triacetyl-Glukose
CID 129640945

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate?
The IUPAC name of methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate (CID 20659743) is methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate?
The canonical SMILES for methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate is COC(=O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)Br.
What is the InChIKey of methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate?
The InChIKey is AWEXYNDZGNQSGB-KMLBCRHOSA-N. The full InChI is InChI=1S/C13H17BrO10/c1-5(15)11(21,8(18)9(19)24-4)13(23,7(3)17)12(22,6(2)16)10(14)20/h8,18,21-23H,1-4H3/t8-,11-,12+,13+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate?
methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate has a molecular weight of 413.17 g/mol, XLogP of -2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonobromidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate is sourced from PubChem (CID 20659743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).