(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one

C11H16O4 — CID 102293547

IUPAC(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCCC[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C11H16O4/c1-3-4-10-13-9-7-8(12)5-6-11(9,2)15-14-10/h5-6,9-10H,3-4,7H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyYQLXKMGMSMCXKI-GARJFASQSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds2

About (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one

(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 102293547) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID102293547
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCCC[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C11H16O4/c1-3-4-10-13-9-7-8(12)5-6-11(9,2)15-14-10/h5-6,9-10H,3-4,7H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyYQLXKMGMSMCXKI-GARJFASQSA-N
XLogP1.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one with MolForge

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Related Compounds

(4aR,8aS)-4a-methyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 44238819
(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 71467252
(3S,4aS,8aR)-3-but-3-enyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293548
(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293552
(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527704
(4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527707
(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 134965175
(3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154713959
(3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154714147
(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154714616
(3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one
CID 154714957
(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 155934441

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 102293547) is (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is CCC[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1.
What is the InChIKey of (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is YQLXKMGMSMCXKI-GARJFASQSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-10-13-9-7-8(12)5-6-11(9,2)15-14-10/h5-6,9-10H,3-4,7H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 212.24 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 102293547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).