pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C11H20O8 — CID 135149070

IUPACpentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCCCCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O8/c1-2-3-4-7(14)19-11(18)10(17)9(16)8(15)6(13)5-12/h6,8-10,12-13,15-17H,2-5H2,1H3/t6-,8-,9+,10-/m1/s1
InChIKeyHQGVXRDTOBWNON-SFKDOBOXSA-N
MW280.27 g/mol
LogP-2.32
Rot. Bonds8

About pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 135149070) has the molecular formula C11H20O8 and a molecular weight of 280.27 g/mol. Its IUPAC name is pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Namepentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID135149070
Molecular FormulaC11H20O8
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Namepentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCCCCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O8/c1-2-3-4-7(14)19-11(18)10(17)9(16)8(15)6(13)5-12/h6,8-10,12-13,15-17H,2-5H2,1H3/t6-,8-,9+,10-/m1/s1
InChIKeyHQGVXRDTOBWNON-SFKDOBOXSA-N
XLogP-2.32
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate
CID 139641071
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
CID 87784818
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
CID 87655111
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
(6R,7S,8S,9R)-6,7,8,9,10-pentahydroxydecan-5-one
CID 139765419
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566

Frequently Asked Questions

What is the IUPAC name of pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 135149070) is pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is CCCCC(=O)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is HQGVXRDTOBWNON-SFKDOBOXSA-N. The full InChI is InChI=1S/C11H20O8/c1-2-3-4-7(14)19-11(18)10(17)9(16)8(15)6(13)5-12/h6,8-10,12-13,15-17H,2-5H2,1H3/t6-,8-,9+,10-/m1/s1.
What are the key properties of pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 280.27 g/mol, XLogP of -2.32, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 135149070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).