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

C11H18O3 — CID 11446938

IUPAC(3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H18O3/c1-4-7-5-6-8-10(9(7)12)14-11(2,3)13-8/h5-10,12H,4H2,1-3H3/t7-,8+,9+,10+/m1/s1
InChIKeySGQHYZMJHCYYNY-KATARQTJSA-N
MW198.26 g/mol
LogP1.46
Rot. Bonds1

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

(3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 11446938) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID11446938
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H18O3/c1-4-7-5-6-8-10(9(7)12)14-11(2,3)13-8/h5-10,12H,4H2,1-3H3/t7-,8+,9+,10+/m1/s1
InChIKeySGQHYZMJHCYYNY-KATARQTJSA-N
XLogP1.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.46
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 (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 11446938) is (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is SGQHYZMJHCYYNY-KATARQTJSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-7-5-6-8-10(9(7)12)14-11(2,3)13-8/h5-10,12H,4H2,1-3H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 198.26 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 11446938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).