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

C14H20O6 — CID 154714617

IUPACmethyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2
InChIInChI=1S/C14H20O6/c1-9(2)13-18-11-8-10(15)4-6-14(11,20-19-13)7-5-12(16)17-3/h4,6,9,11,13H,5,7-8H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyPWMAZPWEUKKTHX-UBHSHLNASA-N
MW284.31 g/mol
LogP1.54
Rot. Bonds4

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

methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate (PubChem CID 154714617) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate
PubChem CID154714617
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2
InChIInChI=1S/C14H20O6/c1-9(2)13-18-11-8-10(15)4-6-14(11,20-19-13)7-5-12(16)17-3/h4,6,9,11,13H,5,7-8H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyPWMAZPWEUKKTHX-UBHSHLNASA-N
XLogP1.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(9E)-12-ethyl-11-hydroxy-6-(3-hydroxytetrahydropyran-2-yl)oxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6478433
(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293552
(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154714616
ethyl 2-[(4aS,6R,8R,8aR)-6-ethoxy-2-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b]pyran-8-yl]acetate
CID 11140620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate (CID 154714617) is methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate is COC(=O)CC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C(C)C)OO2.
What is the InChIKey of methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate?
The InChIKey is PWMAZPWEUKKTHX-UBHSHLNASA-N. The full InChI is InChI=1S/C14H20O6/c1-9(2)13-18-11-8-10(15)4-6-14(11,20-19-13)7-5-12(16)17-3/h4,6,9,11,13H,5,7-8H2,1-3H3/t11-,13-,14-/m0/s1.
What are the key properties of methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate?
methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate has a molecular weight of 284.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4aS,8aR)-6-oxo-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-8a-yl]propanoate is sourced from PubChem (CID 154714617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).