(2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one

C10H20O9 — CID 91538211

IUPAC(2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one
SMILESCCCC(O)(O)C(O)(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H20O9/c1-2-3-9(16,17)10(18,19)8(15)7(14)6(13)5(12)4-11/h5-7,11-14,16-19H,2-4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyDTDWOCNZQKUOHL-DSYKOEDSSA-N
MW284.26 g/mol
LogP-4.21
Rot. Bonds8

About (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one

(2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one (PubChem CID 91538211) has the molecular formula C10H20O9 and a molecular weight of 284.26 g/mol. Its IUPAC name is (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one.

Molecular Properties

Compound Name(2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one
PubChem CID91538211
Molecular FormulaC10H20O9
Molecular Weight284.26 g/mol
Exact Mass284.11
IUPAC Name(2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one
SMILESCCCC(O)(O)C(O)(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H20O9/c1-2-3-9(16,17)10(18,19)8(15)7(14)6(13)5(12)4-11/h5-7,11-14,16-19H,2-4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyDTDWOCNZQKUOHL-DSYKOEDSSA-N
XLogP-4.21
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.26
LogP ≤ 5-4.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one with MolForge

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Related Compounds

(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one
CID 89221826
[1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate
CID 141300449
(4R,5R,6S,7R,8R)-4,5,6,7,8,9-hexahydroxy-2,2-dimethylnonan-3-one
CID 58201993
(2R,3S,4R)-1,2,3,4-tetrahydroxynonan-5-one
CID 141072155
(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
CID 141070842
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
CID 78759326
(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
CID 141162248
butane;butane-1,2,3,4-tetrol
CID 155273073
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
(2R,3R,4R)-N-ethyl-2,3,4,5-tetrahydroxypentanamide
CID 91224788

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one?
The IUPAC name of (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one (CID 91538211) is (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one.
What is the SMILES notation for (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one?
The canonical SMILES for (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one is CCCC(O)(O)C(O)(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one?
The InChIKey is DTDWOCNZQKUOHL-DSYKOEDSSA-N. The full InChI is InChI=1S/C10H20O9/c1-2-3-9(16,17)10(18,19)8(15)7(14)6(13)5(12)4-11/h5-7,11-14,16-19H,2-4H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one?
(2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one has a molecular weight of 284.26 g/mol, XLogP of -4.21, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-1,2,3,4,6,6,7,7-octahydroxydecan-5-one is sourced from PubChem (CID 91538211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).