2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol

C8H14O4 — CID 19000719

IUPAC2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
SMILESCC1OC2CC(O)C(O)CC2O1
InChIInChI=1S/C8H14O4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h4-10H,2-3H2,1H3
InChIKeyVPQRBYSNMGHGRO-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.37
Rot. Bonds

About 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol

2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol (PubChem CID 19000719) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol.

Molecular Properties

Compound Name2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
PubChem CID19000719
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
SMILESCC1OC2CC(O)C(O)CC2O1
InChIInChI=1S/C8H14O4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h4-10H,2-3H2,1H3
InChIKeyVPQRBYSNMGHGRO-UHFFFAOYSA-N
XLogP-0.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-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 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol?
The IUPAC name of 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol (CID 19000719) is 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol.
What is the SMILES notation for 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol?
The canonical SMILES for 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol is CC1OC2CC(O)C(O)CC2O1.
What is the InChIKey of 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol?
The InChIKey is VPQRBYSNMGHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h4-10H,2-3H2,1H3.
What are the key properties of 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol?
2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol has a molecular weight of 174.20 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol is sourced from PubChem (CID 19000719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).