2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol

C9H14O4 — CID 14185484

IUPAC2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
SMILESCC1(C)OC2C(O)C=CC(O)C2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,10-11H,1-2H3
InChIKeyBJOPOVQRPOSWLW-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.20
Rot. Bonds

About 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol

2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol (PubChem CID 14185484) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol.

Molecular Properties

Compound Name2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
PubChem CID14185484
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
SMILESCC1(C)OC2C(O)C=CC(O)C2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,10-11H,1-2H3
InChIKeyBJOPOVQRPOSWLW-UHFFFAOYSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The IUPAC name of 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol (CID 14185484) is 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol.
What is the SMILES notation for 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The canonical SMILES for 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol is CC1(C)OC2C(O)C=CC(O)C2O1.
What is the InChIKey of 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The InChIKey is BJOPOVQRPOSWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,10-11H,1-2H3.
What are the key properties of 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol has a molecular weight of 186.21 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol is sourced from PubChem (CID 14185484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).