(4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione

C14H20O10 — CID 86597508

IUPAC(4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione
SMILESCC(=O)C(=O)[C@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O
InChIInChI=1S/C14H20O10/c1-5(15)9(19)11(21)13(23,7(3)17)14(24,8(4)18)12(22)10(20)6(2)16/h9,11-12,19,21-24H,1-4H3/t9?,11-,12+,13-,14-/m1/s1
InChIKeyAHUYXDMVHMWLOX-IBYNPJLGSA-N
MW348.30 g/mol
LogP-3.54
Rot. Bonds9

About (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione

(4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione (PubChem CID 86597508) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione.

Molecular Properties

Compound Name(4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione
PubChem CID86597508
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name(4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione
SMILESCC(=O)C(=O)[C@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O
InChIInChI=1S/C14H20O10/c1-5(15)9(19)11(21)13(23,7(3)17)14(24,8(4)18)12(22)10(20)6(2)16/h9,11-12,19,21-24H,1-4H3/t9?,11-,12+,13-,14-/m1/s1
InChIKeyAHUYXDMVHMWLOX-IBYNPJLGSA-N
XLogP-3.54
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-3.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione?
The IUPAC name of (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione (CID 86597508) is (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione.
What is the SMILES notation for (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione?
The canonical SMILES for (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione is CC(=O)C(=O)[C@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)C(O)C(C)=O.
What is the InChIKey of (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione?
The InChIKey is AHUYXDMVHMWLOX-IBYNPJLGSA-N. The full InChI is InChI=1S/C14H20O10/c1-5(15)9(19)11(21)13(23,7(3)17)14(24,8(4)18)12(22)10(20)6(2)16/h9,11-12,19,21-24H,1-4H3/t9?,11-,12+,13-,14-/m1/s1.
What are the key properties of (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione?
(4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione has a molecular weight of 348.30 g/mol, XLogP of -3.54, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R,7R)-5,6-diacetyl-4,5,6,7,8-pentahydroxydecane-2,3,9-trione is sourced from PubChem (CID 86597508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).