1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone

C14H20O2 — CID 71682852

IUPAC1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone
SMILESCC(=O)[C@@]12CC=C(C)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2
InChIInChI=1S/C14H20O2/c1-8-6-7-14(10(3)15)13(16-14)12-9(2)4-5-11(8)12/h6,9,11-13H,4-5,7H2,1-3H3/t9-,11+,12-,13+,14+/m1/s1
InChIKeyKZJFQVXBJPGUNE-NGBXAZJTSA-N
MW220.31 g/mol
LogP2.73
Rot. Bonds1

About 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone

1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone (PubChem CID 71682852) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone.

Molecular Properties

Compound Name1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone
PubChem CID71682852
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone
SMILESCC(=O)[C@@]12CC=C(C)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2
InChIInChI=1S/C14H20O2/c1-8-6-7-14(10(3)15)13(16-14)12-9(2)4-5-11(8)12/h6,9,11-13H,4-5,7H2,1-3H3/t9-,11+,12-,13+,14+/m1/s1
InChIKeyKZJFQVXBJPGUNE-NGBXAZJTSA-N
XLogP2.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone?
The IUPAC name of 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone (CID 71682852) is 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone.
What is the SMILES notation for 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone?
The canonical SMILES for 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone is CC(=O)[C@@]12CC=C(C)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2.
What is the InChIKey of 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone?
The InChIKey is KZJFQVXBJPGUNE-NGBXAZJTSA-N. The full InChI is InChI=1S/C14H20O2/c1-8-6-7-14(10(3)15)13(16-14)12-9(2)4-5-11(8)12/h6,9,11-13H,4-5,7H2,1-3H3/t9-,11+,12-,13+,14+/m1/s1.
What are the key properties of 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone?
1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone has a molecular weight of 220.31 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aR,4aR,7R,7aR,7bS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-2H-azuleno[4,5-b]oxiren-1a-yl]ethanone is sourced from PubChem (CID 71682852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).