(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione

C14H20O9 — CID 86631770

IUPAC(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@H](C)O
InChIInChI=1S/C14H20O9/c1-6(15)11(20)13(22,9(4)18)14(23,10(5)19)12(21,7(2)16)8(3)17/h7,16,21-23H,1-5H3/t7-,12-,13+,14+/m1/s1
InChIKeyBFQJOMCGTUZZFB-PRCPCBAVSA-N
MW332.31 g/mol
LogP-2.51
Rot. Bonds8

About (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione

(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione (PubChem CID 86631770) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione.

Molecular Properties

Compound Name(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione
PubChem CID86631770
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@H](C)O
InChIInChI=1S/C14H20O9/c1-6(15)11(20)13(22,9(4)18)14(23,10(5)19)12(21,7(2)16)8(3)17/h7,16,21-23H,1-5H3/t7-,12-,13+,14+/m1/s1
InChIKeyBFQJOMCGTUZZFB-PRCPCBAVSA-N
XLogP-2.51
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione?
The IUPAC name of (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione (CID 86631770) is (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione.
What is the SMILES notation for (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione?
The canonical SMILES for (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione is CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@H](C)O.
What is the InChIKey of (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione?
The InChIKey is BFQJOMCGTUZZFB-PRCPCBAVSA-N. The full InChI is InChI=1S/C14H20O9/c1-6(15)11(20)13(22,9(4)18)14(23,10(5)19)12(21,7(2)16)8(3)17/h7,16,21-23H,1-5H3/t7-,12-,13+,14+/m1/s1.
What are the key properties of (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione?
(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione has a molecular weight of 332.31 g/mol, XLogP of -2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione is sourced from PubChem (CID 86631770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).