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

C12H18O4 — CID 154714957

IUPAC(3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one
SMILESCC(C)[C@@H]1OO[C@]2(C)C=CC(=O)C[C@]2(C)O1
InChIInChI=1S/C12H18O4/c1-8(2)10-14-12(4)7-9(13)5-6-11(12,3)16-15-10/h5-6,8,10H,7H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeySFESIPXMWAETID-TUAOUCFPSA-N
MW226.27 g/mol
LogP1.99
Rot. Bonds1

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

(3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one (PubChem CID 154714957) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one
PubChem CID154714957
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one
SMILESCC(C)[C@@H]1OO[C@]2(C)C=CC(=O)C[C@]2(C)O1
InChIInChI=1S/C12H18O4/c1-8(2)10-14-12(4)7-9(13)5-6-11(12,3)16-15-10/h5-6,8,10H,7H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeySFESIPXMWAETID-TUAOUCFPSA-N
XLogP1.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.99
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-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)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154713959
(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154714616
(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-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 53474210
(3S,4aS,8aR)-7-bromo-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293556

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one (CID 154714957) is (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one is CC(C)[C@@H]1OO[C@]2(C)C=CC(=O)C[C@]2(C)O1.
What is the InChIKey of (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one?
The InChIKey is SFESIPXMWAETID-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)10-14-12(4)7-9(13)5-6-11(12,3)16-15-10/h5-6,8,10H,7H2,1-4H3/t10-,11+,12-/m0/s1.
What are the key properties of (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one has a molecular weight of 226.27 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-4a,8a-dimethyl-3-propan-2-yl-5H-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 154714957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).