butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

C10H18O7 — CID 11054052

IUPACbutyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILESCCCCOC(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C10H18O7/c1-2-3-4-17-10(16)9(15)8(14)7(13)6(12)5-11/h6-8,11-14H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyAXQUWXLCKLUUEU-RNJXMRFFSA-N
MW250.25 g/mol
LogP-2.03
Rot. Bonds8

About butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate (PubChem CID 11054052) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate.

Molecular Properties

Compound Namebutyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
PubChem CID11054052
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Namebutyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILESCCCCOC(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C10H18O7/c1-2-3-4-17-10(16)9(15)8(14)7(13)6(12)5-11/h6-8,11-14H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyAXQUWXLCKLUUEU-RNJXMRFFSA-N
XLogP-2.03
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11161018
sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride
CID 174048200
methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 54006573
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 90794212
butyl 3-bromo-2-oxopentanoate
CID 86648534
(2R,3S,4R)-1,2,3,4-tetrahydroxynonan-5-one
CID 141072155
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
CID 87655111
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate
CID 130416587
1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
CID 174280560

Frequently Asked Questions

What is the IUPAC name of butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The IUPAC name of butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate (CID 11054052) is butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate.
What is the SMILES notation for butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The canonical SMILES for butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate is CCCCOC(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The InChIKey is AXQUWXLCKLUUEU-RNJXMRFFSA-N. The full InChI is InChI=1S/C10H18O7/c1-2-3-4-17-10(16)9(15)8(14)7(13)6(12)5-11/h6-8,11-14H,2-5H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate has a molecular weight of 250.25 g/mol, XLogP of -2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate is sourced from PubChem (CID 11054052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).