1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one

C15H24O3 — CID 162918249

IUPAC1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@]12CC[C@@H](C)[C@@H]1C[C@@H](O)[C@@]1(C)O[C@H]12
InChIInChI=1S/C15H24O3/c1-8(2)12(17)15-6-5-9(3)10(15)7-11(16)14(4)13(15)18-14/h8-11,13,16H,5-7H2,1-4H3/t9-,10+,11-,13-,14-,15+/m1/s1
InChIKeyLYIWLJIKHQNNCM-FRFSUOBISA-N
MW252.35 g/mol
LogP2.17
Rot. Bonds2

About 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one

1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one (PubChem CID 162918249) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one
PubChem CID162918249
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@]12CC[C@@H](C)[C@@H]1C[C@@H](O)[C@@]1(C)O[C@H]12
InChIInChI=1S/C15H24O3/c1-8(2)12(17)15-6-5-9(3)10(15)7-11(16)14(4)13(15)18-14/h8-11,13,16H,5-7H2,1-4H3/t9-,10+,11-,13-,14-,15+/m1/s1
InChIKeyLYIWLJIKHQNNCM-FRFSUOBISA-N
XLogP2.17
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one (CID 162918249) is 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@]12CC[C@@H](C)[C@@H]1C[C@@H](O)[C@@]1(C)O[C@H]12.
What is the InChIKey of 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one?
The InChIKey is LYIWLJIKHQNNCM-FRFSUOBISA-N. The full InChI is InChI=1S/C15H24O3/c1-8(2)12(17)15-6-5-9(3)10(15)7-11(16)14(4)13(15)18-14/h8-11,13,16H,5-7H2,1-4H3/t9-,10+,11-,13-,14-,15+/m1/s1.
What are the key properties of 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one?
1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one is sourced from PubChem (CID 162918249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).