(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

C13H22O4 — CID 54365077

IUPAC(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCCO[C@H]1C=C[C@H](OCC)[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O4/c1-5-14-9-7-8-10(15-6-2)12-11(9)16-13(3,4)17-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyUPFNICZPVZPMNC-BJDJZHNGSA-N
MW242.31 g/mol
LogP1.89
Rot. Bonds4

About (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (PubChem CID 54365077) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
PubChem CID54365077
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCCO[C@H]1C=C[C@H](OCC)[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O4/c1-5-14-9-7-8-10(15-6-2)12-11(9)16-13(3,4)17-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyUPFNICZPVZPMNC-BJDJZHNGSA-N
XLogP1.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
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 (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (CID 54365077) is (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is CCO[C@H]1C=C[C@H](OCC)[C@@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is UPFNICZPVZPMNC-BJDJZHNGSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-14-9-7-8-10(15-6-2)12-11(9)16-13(3,4)17-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 242.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 54365077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).