(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C9H14O2 — CID 58805455

IUPAC(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C[C@H]2O1
InChIInChI=1S/C9H14O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyGSYGCNYMFCTHEE-SFYZADRCSA-N
MW154.21 g/mol
LogP1.86
Rot. Bonds

About (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 58805455) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID58805455
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C[C@H]2O1
InChIInChI=1S/C9H14O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyGSYGCNYMFCTHEE-SFYZADRCSA-N
XLogP1.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 58805455) is (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2CCC=C[C@H]2O1.
What is the InChIKey of (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is GSYGCNYMFCTHEE-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 154.21 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 58805455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).