(3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol

C10H16O3 — CID 89228495

IUPAC(3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
SMILESC[C@@H]1C(O)C=C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O3/c1-6-7(11)4-5-8-9(6)13-10(2,3)12-8/h4-9,11H,1-3H3/t6-,7?,8-,9+/m1/s1
InChIKeyCOQNIFNNEBQYDY-BNSCUJALSA-N
MW184.23 g/mol
LogP1.07
Rot. Bonds

About (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol

(3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol (PubChem CID 89228495) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
PubChem CID89228495
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
SMILESC[C@@H]1C(O)C=C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O3/c1-6-7(11)4-5-8-9(6)13-10(2,3)12-8/h4-9,11H,1-3H3/t6-,7?,8-,9+/m1/s1
InChIKeyCOQNIFNNEBQYDY-BNSCUJALSA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The IUPAC name of (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol (CID 89228495) is (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol is C[C@@H]1C(O)C=C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The InChIKey is COQNIFNNEBQYDY-BNSCUJALSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-7(11)4-5-8-9(6)13-10(2,3)12-8/h4-9,11H,1-3H3/t6-,7?,8-,9+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
(3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol has a molecular weight of 184.23 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2,2,4-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 89228495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).