(3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde

C10H14O5 — CID 162377050

IUPAC(3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](O)C=C(C=O)[C@H]2O1
InChIInChI=1S/C10H14O5/c1-10(2)14-8-5(4-11)3-6(12)7(13)9(8)15-10/h3-4,6-9,12-13H,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeyHIYVBMYJSKMQPG-KDXUFGMBSA-N
MW214.22 g/mol
LogP-0.63
Rot. Bonds1

About (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde

(3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde (PubChem CID 162377050) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde
PubChem CID162377050
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](O)C=C(C=O)[C@H]2O1
InChIInChI=1S/C10H14O5/c1-10(2)14-8-5(4-11)3-6(12)7(13)9(8)15-10/h3-4,6-9,12-13H,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeyHIYVBMYJSKMQPG-KDXUFGMBSA-N
XLogP-0.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde 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 (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde (CID 162377050) is (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde is CC1(C)O[C@H]2[C@H](O)[C@@H](O)C=C(C=O)[C@H]2O1.
What is the InChIKey of (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is HIYVBMYJSKMQPG-KDXUFGMBSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2)14-8-5(4-11)3-6(12)7(13)9(8)15-10/h3-4,6-9,12-13H,1-2H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde?
(3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 214.22 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 162377050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).