(2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one

C13H20O3 — CID 22216208

IUPAC(2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one
SMILESCC1=C2C(=O)O[C@@H](C(C)(C)C)O[C@H]2CCC1
InChIInChI=1S/C13H20O3/c1-8-6-5-7-9-10(8)11(14)16-12(15-9)13(2,3)4/h9,12H,5-7H2,1-4H3/t9-,12-/m0/s1
InChIKeyQQDIRYNUYVEDRR-CABZTGNLSA-N
MW224.30 g/mol
LogP2.80
Rot. Bonds

About (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one

(2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one (PubChem CID 22216208) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name(2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one
PubChem CID22216208
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one
SMILESCC1=C2C(=O)O[C@@H](C(C)(C)C)O[C@H]2CCC1
InChIInChI=1S/C13H20O3/c1-8-6-5-7-9-10(8)11(14)16-12(15-9)13(2,3)4/h9,12H,5-7H2,1-4H3/t9-,12-/m0/s1
InChIKeyQQDIRYNUYVEDRR-CABZTGNLSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one
CID 578541
2-tert-Butyl-5,6,7,8-tetrahydro-4H-1,3-benzodioxin-4-one
CID 580606
Methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
CID 10923075
2-Tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one
CID 14739291
Methyl 2-[2-(1,3-dioxan-2-yl)ethyl]-5-oxocyclopentene-1-carboxylate
CID 122375372

Frequently Asked Questions

What is the IUPAC name of (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one?
The IUPAC name of (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one (CID 22216208) is (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one.
What is the SMILES notation for (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one?
The canonical SMILES for (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one is CC1=C2C(=O)O[C@@H](C(C)(C)C)O[C@H]2CCC1.
What is the InChIKey of (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one?
The InChIKey is QQDIRYNUYVEDRR-CABZTGNLSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-6-5-7-9-10(8)11(14)16-12(15-9)13(2,3)4/h9,12H,5-7H2,1-4H3/t9-,12-/m0/s1.
What are the key properties of (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one?
(2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one has a molecular weight of 224.30 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aS)-2-tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one is sourced from PubChem (CID 22216208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).