[(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate

C10H17BrO7 — CID 54148666

IUPAC[(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate
SMILESCCC(=O)[C@](Br)(OC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H17BrO7/c1-3-7(15)10(11,18-5(2)13)9(17)8(16)6(14)4-12/h6,8-9,12,14,16-17H,3-4H2,1-2H3/t6-,8+,9+,10+/m1/s1
InChIKeyOGELKRZUBFHCKE-CUJWVEQBSA-N
MW329.14 g/mol
LogP-1.31
Rot. Bonds7

About [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate

[(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate (PubChem CID 54148666) has the molecular formula C10H17BrO7 and a molecular weight of 329.14 g/mol. Its IUPAC name is [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate
PubChem CID54148666
Molecular FormulaC10H17BrO7
Molecular Weight329.14 g/mol
Exact Mass328.02
IUPAC Name[(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate
SMILESCCC(=O)[C@](Br)(OC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H17BrO7/c1-3-7(15)10(11,18-5(2)13)9(17)8(16)6(14)4-12/h6,8-9,12,14,16-17H,3-4H2,1-2H3/t6-,8+,9+,10+/m1/s1
InChIKeyOGELKRZUBFHCKE-CUJWVEQBSA-N
XLogP-1.31
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate with MolForge

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Related Compounds

(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
CID 174304395
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate
CID 159843269
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
[(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate
CID 118970880
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
CID 54303416
(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
(2S,3R,4R)-5,5,5-trifluoropentane-1,2,3,4-tetrol
CID 122371749
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
CID 173177630

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate?
The IUPAC name of [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate (CID 54148666) is [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate.
What is the SMILES notation for [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate?
The canonical SMILES for [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate is CCC(=O)[C@](Br)(OC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate?
The InChIKey is OGELKRZUBFHCKE-CUJWVEQBSA-N. The full InChI is InChI=1S/C10H17BrO7/c1-3-7(15)10(11,18-5(2)13)9(17)8(16)6(14)4-12/h6,8-9,12,14,16-17H,3-4H2,1-2H3/t6-,8+,9+,10+/m1/s1.
What are the key properties of [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate?
[(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate has a molecular weight of 329.14 g/mol, XLogP of -1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate is sourced from PubChem (CID 54148666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).