(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one

C12H18O4 — CID 102293552

IUPAC(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2
InChIInChI=1S/C12H18O4/c1-4-12-6-5-9(13)7-10(12)14-11(8(2)3)15-16-12/h5-6,8,10-11H,4,7H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyLAERBNNZQYBNAQ-SDDRHHMPSA-N
MW226.27 g/mol
LogP1.99
Rot. Bonds2

About (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one

(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 102293552) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID102293552
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2
InChIInChI=1S/C12H18O4/c1-4-12-6-5-9(13)7-10(12)14-11(8(2)3)15-16-12/h5-6,8,10-11H,4,7H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyLAERBNNZQYBNAQ-SDDRHHMPSA-N
XLogP1.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(4aR,8aS)-4a-propan-2-yl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 49764032
(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 71467252
(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293547
(3S,4aS,8aR)-3-but-3-enyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293548
(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 134965175
(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023970
(3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154713959
(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154714616
methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate
CID 154714617
(3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one
CID 154714957
(2S,3S,4aR,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 11266040
(4aR,8aS)-4a-ethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 49764031

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 102293552) is (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is CC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2.
What is the InChIKey of (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is LAERBNNZQYBNAQ-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-12-6-5-9(13)7-10(12)14-11(8(2)3)15-16-12/h5-6,8,10-11H,4,7H2,1-3H3/t10-,11-,12+/m0/s1.
What are the key properties of (3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 226.27 g/mol, XLogP of 1.99, 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-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 102293552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).