(3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C13H20O4 — CID 125462066

IUPAC(3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCOC(C)(OC)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1
InChIInChI=1S/C13H20O4/c1-12(2)16-10-7-6-9(8-11(10)17-12)13(3,14-4)15-5/h6-8,10-11H,1-5H3/t10-,11+/m0/s1
InChIKeyOSGHCQROFPEOLV-WDEREUQCSA-N
MW240.30 g/mol
LogP2.01
Rot. Bonds3

About (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

(3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 125462066) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID125462066
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCOC(C)(OC)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1
InChIInChI=1S/C13H20O4/c1-12(2)16-10-7-6-9(8-11(10)17-12)13(3,14-4)15-5/h6-8,10-11H,1-5H3/t10-,11+/m0/s1
InChIKeyOSGHCQROFPEOLV-WDEREUQCSA-N
XLogP2.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 125462066) is (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is COC(C)(OC)C1=C[C@H]2OC(C)(C)O[C@H]2C=C1.
What is the InChIKey of (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is OSGHCQROFPEOLV-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2)16-10-7-6-9(8-11(10)17-12)13(3,14-4)15-5/h6-8,10-11H,1-5H3/t10-,11+/m0/s1.
What are the key properties of (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 240.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 125462066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).