(3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C12H20O3 — CID 58047972

IUPAC(3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCCC1(CC)O[C@H]2[C@@H](O)C=C(C)C[C@H]2O1
InChIInChI=1S/C12H20O3/c1-4-12(5-2)14-10-7-8(3)6-9(13)11(10)15-12/h6,9-11,13H,4-5,7H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyGKKNBCZFYGYUOX-AXFHLTTASA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds2

About (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 58047972) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID58047972
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCCC1(CC)O[C@H]2[C@@H](O)C=C(C)C[C@H]2O1
InChIInChI=1S/C12H20O3/c1-4-12(5-2)14-10-7-8(3)6-9(13)11(10)15-12/h6,9-11,13H,4-5,7H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyGKKNBCZFYGYUOX-AXFHLTTASA-N
XLogP2.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
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,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 58047972) is (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CCC1(CC)O[C@H]2[C@@H](O)C=C(C)C[C@H]2O1.
What is the InChIKey of (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is GKKNBCZFYGYUOX-AXFHLTTASA-N. The full InChI is InChI=1S/C12H20O3/c1-4-12(5-2)14-10-7-8(3)6-9(13)11(10)15-12/h6,9-11,13H,4-5,7H2,1-3H3/t9-,10+,11-/m0/s1.
What are the key properties of (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 212.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 58047972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).