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

C8H10O4 — CID 134965175

IUPAC(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1OCOO2
InChIInChI=1S/C8H10O4/c1-8-3-2-6(9)4-7(8)10-5-11-12-8/h2-3,7H,4-5H2,1H3/t7-,8+/m0/s1
InChIKeyVDZQMFYRIHWWFR-JGVFFNPUSA-N
MW170.16 g/mol
LogP0.58
Rot. Bonds

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

(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 134965175) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID134965175
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1OCOO2
InChIInChI=1S/C8H10O4/c1-8-3-2-6(9)4-7(8)10-5-11-12-8/h2-3,7H,4-5H2,1H3/t7-,8+/m0/s1
InChIKeyVDZQMFYRIHWWFR-JGVFFNPUSA-N
XLogP0.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-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
(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293552
(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527702
(4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527707
(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
(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
(3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 71466781

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 134965175) is (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is C[C@@]12C=CC(=O)C[C@@H]1OCOO2.
What is the InChIKey of (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is VDZQMFYRIHWWFR-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H10O4/c1-8-3-2-6(9)4-7(8)10-5-11-12-8/h2-3,7H,4-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 170.16 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 134965175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).