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

C13H20O5 — CID 154714616

IUPAC(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCOCC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2
InChIInChI=1S/C13H20O5/c1-9(2)12-16-11-8-10(14)4-5-13(11,18-17-12)6-7-15-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyVLGVNCQUCRXZAR-AVGNSLFASA-N
MW256.30 g/mol
LogP1.62
Rot. Bonds4

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

(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 154714616) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID154714616
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCOCC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2
InChIInChI=1S/C13H20O5/c1-9(2)12-16-11-8-10(14)4-5-13(11,18-17-12)6-7-15-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyVLGVNCQUCRXZAR-AVGNSLFASA-N
XLogP1.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 134965175
(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135042068
(3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154713959
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,5S,8aR)-2,3-dimethoxy-5-(methoxymethyl)-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 16061886
(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 71507361
(2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 71507362

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 154714616) is (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is COCC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2.
What is the InChIKey of (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is VLGVNCQUCRXZAR-AVGNSLFASA-N. The full InChI is InChI=1S/C13H20O5/c1-9(2)12-16-11-8-10(14)4-5-13(11,18-17-12)6-7-15-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12-,13-/m0/s1.
What are the key properties of (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 256.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 154714616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).