(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

C10H16O5 — CID 121233016

IUPAC(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)C(CO)=C[C@H]2O1
InChIInChI=1S/C10H16O5/c1-10(2)14-6-3-5(4-11)7(12)8(13)9(6)15-10/h3,6-9,11-13H,4H2,1-2H3/t6-,7-,8-,9-/m1/s1
InChIKeyUCXIPXJEMFYHAV-FNCVBFRFSA-N
MW216.23 g/mol
LogP-0.84
Rot. Bonds1

About (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (PubChem CID 121233016) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
PubChem CID121233016
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)C(CO)=C[C@H]2O1
InChIInChI=1S/C10H16O5/c1-10(2)14-6-3-5(4-11)7(12)8(13)9(6)15-10/h3,6-9,11-13H,4H2,1-2H3/t6-,7-,8-,9-/m1/s1
InChIKeyUCXIPXJEMFYHAV-FNCVBFRFSA-N
XLogP-0.84
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol 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,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (CID 121233016) is (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is CC1(C)O[C@H]2[C@H](O)[C@H](O)C(CO)=C[C@H]2O1.
What is the InChIKey of (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The InChIKey is UCXIPXJEMFYHAV-FNCVBFRFSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2)14-6-3-5(4-11)7(12)8(13)9(6)15-10/h3,6-9,11-13H,4H2,1-2H3/t6-,7-,8-,9-/m1/s1.
What are the key properties of (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol has a molecular weight of 216.23 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 121233016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).