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

C13H22O5 — CID 88558830

IUPAC(3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCCC1(CC)O[C@H]2[C@@H](O)C=C(COOC)C[C@H]2O1
InChIInChI=1S/C13H22O5/c1-4-13(5-2)17-11-7-9(8-16-15-3)6-10(14)12(11)18-13/h6,10-12,14H,4-5,7-8H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyUNRXJKSWPLSJEY-TUAOUCFPSA-N
MW258.31 g/mol
LogP1.56
Rot. Bonds5

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

(3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 88558830) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID88558830
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCCC1(CC)O[C@H]2[C@@H](O)C=C(COOC)C[C@H]2O1
InChIInChI=1S/C13H22O5/c1-4-13(5-2)17-11-7-9(8-16-15-3)6-10(14)12(11)18-13/h6,10-12,14H,4-5,7-8H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyUNRXJKSWPLSJEY-TUAOUCFPSA-N
XLogP1.56
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 88558830) is (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CCC1(CC)O[C@H]2[C@@H](O)C=C(COOC)C[C@H]2O1.
What is the InChIKey of (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is UNRXJKSWPLSJEY-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-13(5-2)17-11-7-9(8-16-15-3)6-10(14)12(11)18-13/h6,10-12,14H,4-5,7-8H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 258.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2,2-diethyl-6-(methylperoxymethyl)-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 88558830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).