(3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one

C11H15BrO4 — CID 102293556

IUPAC(3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCC(C)[C@@H]1OO[C@]2(C)C=C(Br)C(=O)C[C@@H]2O1
InChIInChI=1S/C11H15BrO4/c1-6(2)10-14-9-4-8(13)7(12)5-11(9,3)16-15-10/h5-6,9-10H,4H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyCZTXFEMPNFYPSB-GARJFASQSA-N
MW291.14 g/mol
LogP2.33
Rot. Bonds1

About (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one

(3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 102293556) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID102293556
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Name(3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCC(C)[C@@H]1OO[C@]2(C)C=C(Br)C(=O)C[C@@H]2O1
InChIInChI=1S/C11H15BrO4/c1-6(2)10-14-9-4-8(13)7(12)5-11(9,3)16-15-10/h5-6,9-10H,4H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyCZTXFEMPNFYPSB-GARJFASQSA-N
XLogP2.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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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
(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
(3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one
CID 154714957

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 102293556) is (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-7-bromo-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=C(Br)C(=O)C[C@@H]2O1.
What is the InChIKey of (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is CZTXFEMPNFYPSB-GARJFASQSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-6(2)10-14-9-4-8(13)7(12)5-11(9,3)16-15-10/h5-6,9-10H,4H2,1-3H3/t9-,10-,11+/m0/s1.
What are the key properties of (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 291.14 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 102293556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).