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

C11H16O4 — CID 71467252

IUPAC(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCC(C)[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C11H16O4/c1-7(2)10-13-9-6-8(12)4-5-11(9,3)15-14-10/h4-5,7,9-10H,6H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyJEXCMJVZZCFNHY-GARJFASQSA-N
MW212.25 g/mol
LogP1.60
Rot. Bonds1

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

(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 71467252) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is (3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID71467252
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCC(C)[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C11H16O4/c1-7(2)10-13-9-6-8(12)4-5-11(9,3)15-14-10/h4-5,7,9-10H,6H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyJEXCMJVZZCFNHY-GARJFASQSA-N
XLogP1.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.60
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

(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
(2R,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364653
(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 134965175
(2S,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024397
(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
(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
(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-5-(methoxymethyl)-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 16061886

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 71467252) is (3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is CC(C)[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1.
What is the InChIKey of (3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is JEXCMJVZZCFNHY-GARJFASQSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)10-13-9-6-8(12)4-5-11(9,3)15-14-10/h4-5,7,9-10H,6H2,1-3H3/t9-,10-,11+/m0/s1.
What are the key properties of (3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 212.25 g/mol, XLogP of 1.60, 1 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-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 71467252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).