(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol

C12H20O5 — CID 102213371

IUPAC(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
SMILESO[C@@H]1[C@H](O)[C@H](O)C[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C12H20O5/c13-7-6-8-11(10(15)9(7)14)17-12(16-8)4-2-1-3-5-12/h7-11,13-15H,1-6H2/t7-,8-,9-,10-,11-/m1/s1
InChIKeyWJHLHYCQKNHEIZ-ISUQUUIWSA-N
MW244.29 g/mol
LogP-0.08
Rot. Bonds

About (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol

(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol (PubChem CID 102213371) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol.

Molecular Properties

Compound Name(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
PubChem CID102213371
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
SMILESO[C@@H]1[C@H](O)[C@H](O)C[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C12H20O5/c13-7-6-8-11(10(15)9(7)14)17-12(16-8)4-2-1-3-5-12/h7-11,13-15H,1-6H2/t7-,8-,9-,10-,11-/m1/s1
InChIKeyWJHLHYCQKNHEIZ-ISUQUUIWSA-N
XLogP-0.08
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-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 (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol?
The IUPAC name of (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol (CID 102213371) is (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol.
What is the SMILES notation for (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol?
The canonical SMILES for (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol is O[C@@H]1[C@H](O)[C@H](O)C[C@H]2OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol?
The InChIKey is WJHLHYCQKNHEIZ-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H20O5/c13-7-6-8-11(10(15)9(7)14)17-12(16-8)4-2-1-3-5-12/h7-11,13-15H,1-6H2/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol?
(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol has a molecular weight of 244.29 g/mol, XLogP of -0.08, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol is sourced from PubChem (CID 102213371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).