prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate

C9H15BrO6 — CID 88920063

IUPACprop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate
SMILESC=CCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CBr
InChIInChI=1S/C9H15BrO6/c1-2-3-16-9(15)8(14)7(13)6(12)5(11)4-10/h2,5-8,11-14H,1,3-4H2/t5-,6+,7+,8-/m0/s1
InChIKeyTZHCYRDYPSBSDJ-OSMVPFSASA-N
MW299.12 g/mol
LogP-1.45
Rot. Bonds7

About prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate

prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate (PubChem CID 88920063) has the molecular formula C9H15BrO6 and a molecular weight of 299.12 g/mol. Its IUPAC name is prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate
PubChem CID88920063
Molecular FormulaC9H15BrO6
Molecular Weight299.12 g/mol
Exact Mass298.01
IUPAC Nameprop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate
SMILESC=CCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CBr
InChIInChI=1S/C9H15BrO6/c1-2-3-16-9(15)8(14)7(13)6(12)5(11)4-10/h2,5-8,11-14H,1,3-4H2/t5-,6+,7+,8-/m0/s1
InChIKeyTZHCYRDYPSBSDJ-OSMVPFSASA-N
XLogP-1.45
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 139960257
but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898583
hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898577
(2R,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
CID 6713087
prop-2-enyl 2-hydroxy-4-methylpentanoate
CID 18724155
prop-2-enyl 2-aminopropanoate
CID 91515395
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
prop-2-enyl N-sulfanylcarbamate
CID 90994311
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
prop-2-enyl (2S)-2,3-dihydroxy-3-methylbutanoate
CID 11401049

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate?
The IUPAC name of prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate (CID 88920063) is prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate.
What is the SMILES notation for prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate?
The canonical SMILES for prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate is C=CCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CBr.
What is the InChIKey of prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate?
The InChIKey is TZHCYRDYPSBSDJ-OSMVPFSASA-N. The full InChI is InChI=1S/C9H15BrO6/c1-2-3-16-9(15)8(14)7(13)6(12)5(11)4-10/h2,5-8,11-14H,1,3-4H2/t5-,6+,7+,8-/m0/s1.
What are the key properties of prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate?
prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate has a molecular weight of 299.12 g/mol, XLogP of -1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3R,4S,5R)-6-bromo-2,3,4,5-tetrahydroxyhexanoate is sourced from PubChem (CID 88920063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).