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

C14H20O4 — CID 154713959

IUPAC(3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C1CCCCC1)OO2
InChIInChI=1S/C14H20O4/c1-14-8-7-11(15)9-12(14)16-13(17-18-14)10-5-3-2-4-6-10/h7-8,10,12-13H,2-6,9H2,1H3/t12-,13-,14+/m0/s1
InChIKeyHNYCHLFZGVFGEI-MELADBBJSA-N
MW252.31 g/mol
LogP2.53
Rot. Bonds1

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

(3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 154713959) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID154713959
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1O[C@H](C1CCCCC1)OO2
InChIInChI=1S/C14H20O4/c1-14-8-7-11(15)9-12(14)16-13(17-18-14)10-5-3-2-4-6-10/h7-8,10,12-13H,2-6,9H2,1H3/t12-,13-,14+/m0/s1
InChIKeyHNYCHLFZGVFGEI-MELADBBJSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4aS,8aR)-3-cyclohexyl-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
(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293552
(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364652
(4aS,8aR)-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 134965175
(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154714616
(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)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 154713959) is (3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is C[C@@]12C=CC(=O)C[C@@H]1O[C@H](C1CCCCC1)OO2.
What is the InChIKey of (3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is HNYCHLFZGVFGEI-MELADBBJSA-N. The full InChI is InChI=1S/C14H20O4/c1-14-8-7-11(15)9-12(14)16-13(17-18-14)10-5-3-2-4-6-10/h7-8,10,12-13H,2-6,9H2,1H3/t12-,13-,14+/m0/s1.
What are the key properties of (3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 252.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3-cyclohexyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 154713959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).