(1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol

C13H16O4 — CID 102355312

IUPAC(1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol
SMILESO[C@@H]1c2ccccc2O[C@@H]2CCC[C@H](O)[C@@]12O
InChIInChI=1S/C13H16O4/c14-10-6-3-7-11-13(10,16)12(15)8-4-1-2-5-9(8)17-11/h1-2,4-5,10-12,14-16H,3,6-7H2/t10-,11+,12+,13-/m0/s1
InChIKeyPAIJOQLCQSYORH-LOWDOPEQSA-N
MW236.27 g/mol
LogP0.76
Rot. Bonds

About (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol

(1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol (PubChem CID 102355312) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol.

Molecular Properties

Compound Name(1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol
PubChem CID102355312
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol
SMILESO[C@@H]1c2ccccc2O[C@@H]2CCC[C@H](O)[C@@]12O
InChIInChI=1S/C13H16O4/c14-10-6-3-7-11-13(10,16)12(15)8-4-1-2-5-9(8)17-11/h1-2,4-5,10-12,14-16H,3,6-7H2/t10-,11+,12+,13-/m0/s1
InChIKeyPAIJOQLCQSYORH-LOWDOPEQSA-N
XLogP0.76
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol 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 (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol?
The IUPAC name of (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol (CID 102355312) is (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol.
What is the SMILES notation for (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol?
The canonical SMILES for (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol is O[C@@H]1c2ccccc2O[C@@H]2CCC[C@H](O)[C@@]12O.
What is the InChIKey of (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol?
The InChIKey is PAIJOQLCQSYORH-LOWDOPEQSA-N. The full InChI is InChI=1S/C13H16O4/c14-10-6-3-7-11-13(10,16)12(15)8-4-1-2-5-9(8)17-11/h1-2,4-5,10-12,14-16H,3,6-7H2/t10-,11+,12+,13-/m0/s1.
What are the key properties of (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol?
(1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol has a molecular weight of 236.27 g/mol, XLogP of 0.76, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol is sourced from PubChem (CID 102355312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).