[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate

C11H20O7 — CID 87655111

IUPAC[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
SMILESCCCCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O7/c1-2-3-4-9(15)18-6-8(14)11(17)10(16)7(13)5-12/h7,10-13,16-17H,2-6H2,1H3/t7-,10-,11-/m1/s1
InChIKeyQBNJMRGAYCYOQF-AVPPRXQKSA-N
MW264.27 g/mol
LogP-1.64
Rot. Bonds9

About [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate (PubChem CID 87655111) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
PubChem CID87655111
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
SMILESCCCCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O7/c1-2-3-4-9(15)18-6-8(14)11(17)10(16)7(13)5-12/h7,10-13,16-17H,2-6H2,1H3/t7-,10-,11-/m1/s1
InChIKeyQBNJMRGAYCYOQF-AVPPRXQKSA-N
XLogP-1.64
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate with MolForge

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Related Compounds

[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
CID 87072679
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
CID 87784517
(2R,3S,4R)-1,2,3,4-tetrahydroxynonan-5-one
CID 141072155
4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
CID 54181846
(6R,7S,8S,9R)-6,7,8,9,10-pentahydroxydecan-5-one
CID 139765419
pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 135149070
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
CID 87838346
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate?
The IUPAC name of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate (CID 87655111) is [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate.
What is the SMILES notation for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate?
The canonical SMILES for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate is CCCCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate?
The InChIKey is QBNJMRGAYCYOQF-AVPPRXQKSA-N. The full InChI is InChI=1S/C11H20O7/c1-2-3-4-9(15)18-6-8(14)11(17)10(16)7(13)5-12/h7,10-13,16-17H,2-6H2,1H3/t7-,10-,11-/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate?
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate has a molecular weight of 264.27 g/mol, XLogP of -1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate is sourced from PubChem (CID 87655111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).