(4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione

C16H22O11 — CID 91360129

IUPAC(4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)C(C)=O
InChIInChI=1S/C16H22O11/c1-7(18)12(23)14(25,9(3)20)16(27,11(5)22)15(26,10(4)21)13(24,6-17)8(2)19/h17,24-27H,6H2,1-5H3/t13-,14-,15-,16+/m0/s1
InChIKeyHRYLCRMCPOGATF-YHUYYLMFSA-N
MW390.34 g/mol
LogP-3.58
Rot. Bonds10

About (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione

(4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione (PubChem CID 91360129) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione.

Molecular Properties

Compound Name(4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione
PubChem CID91360129
Molecular FormulaC16H22O11
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Name(4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)C(C)=O
InChIInChI=1S/C16H22O11/c1-7(18)12(23)14(25,9(3)20)16(27,11(5)22)15(26,10(4)21)13(24,6-17)8(2)19/h17,24-27H,6H2,1-5H3/t13-,14-,15-,16+/m0/s1
InChIKeyHRYLCRMCPOGATF-YHUYYLMFSA-N
XLogP-3.58
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 5-3.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

Analyze (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione?
The IUPAC name of (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione (CID 91360129) is (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione.
What is the SMILES notation for (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione?
The canonical SMILES for (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione is CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)C(C)=O.
What is the InChIKey of (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione?
The InChIKey is HRYLCRMCPOGATF-YHUYYLMFSA-N. The full InChI is InChI=1S/C16H22O11/c1-7(18)12(23)14(25,9(3)20)16(27,11(5)22)15(26,10(4)21)13(24,6-17)8(2)19/h17,24-27H,6H2,1-5H3/t13-,14-,15-,16+/m0/s1.
What are the key properties of (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione?
(4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione has a molecular weight of 390.34 g/mol, XLogP of -3.58, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S,7R)-4,5,6-triacetyl-4,5,6,7-tetrahydroxy-7-(hydroxymethyl)nonane-2,3,8-trione is sourced from PubChem (CID 91360129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).