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

C11H15ClO4 — CID 71466781

IUPAC(3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1O[C@H](CCCCl)OO2
InChIInChI=1S/C11H15ClO4/c1-11-5-4-8(13)7-9(11)14-10(15-16-11)3-2-6-12/h4-5,9-10H,2-3,6-7H2,1H3/t9-,10-,11+/m0/s1
InChIKeyUCEAUBZKIVCNTG-GARJFASQSA-N
MW246.69 g/mol
LogP1.97
Rot. Bonds3

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

(3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 71466781) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID71466781
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name(3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1O[C@H](CCCCl)OO2
InChIInChI=1S/C11H15ClO4/c1-11-5-4-8(13)7-9(11)14-10(15-16-11)3-2-6-12/h4-5,9-10H,2-3,6-7H2,1H3/t9-,10-,11+/m0/s1
InChIKeyUCEAUBZKIVCNTG-GARJFASQSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 134965175

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 71466781) is (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is C[C@@]12C=CC(=O)C[C@@H]1O[C@H](CCCCl)OO2.
What is the InChIKey of (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is UCEAUBZKIVCNTG-GARJFASQSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-11-5-4-8(13)7-9(11)14-10(15-16-11)3-2-6-12/h4-5,9-10H,2-3,6-7H2,1H3/t9-,10-,11+/m0/s1.
What are the key properties of (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 246.69 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3-(3-chloropropyl)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 71466781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).