1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone

C14H22O2 — CID 10998619

IUPAC1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@]2(C)C[C@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C14H22O2/c1-9(15)10-4-6-13(2)8-12-14(3,16-12)7-5-11(10)13/h10-12H,4-8H2,1-3H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyQSHLLSNLOSTAQD-ITGHMWBKSA-N
MW222.33 g/mol
LogP2.95
Rot. Bonds1

About 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone

1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone (PubChem CID 10998619) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone
PubChem CID10998619
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@]2(C)C[C@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C14H22O2/c1-9(15)10-4-6-13(2)8-12-14(3,16-12)7-5-11(10)13/h10-12H,4-8H2,1-3H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyQSHLLSNLOSTAQD-ITGHMWBKSA-N
XLogP2.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone with MolForge

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Related Compounds

(3E,5S)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,6-diene-2,5-diol
CID 163021625
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
(1S,3S,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 23247436
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one
CID 118711024
6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-ol
CID 85309005
4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-ol
CID 5024745
(1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione
CID 11507960
1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one
CID 162931128
(1aS,2aS,3S,5aR,7S,7aR)-7a-(hydroxymethyl)-5a-methyl-3-prop-1-en-2-yl-1a,2,2a,3,4,5,6,7-octahydroazuleno[6,7-b]oxiren-7-ol
CID 162865412
1-[(1S,2R)-2-acetyl-4,4-dimethylcyclopentyl]ethanone
CID 164669308

Frequently Asked Questions

What is the IUPAC name of 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone?
The IUPAC name of 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone (CID 10998619) is 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone.
What is the SMILES notation for 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone?
The canonical SMILES for 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone is CC(=O)[C@H]1CC[C@]2(C)C[C@H]3O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone?
The InChIKey is QSHLLSNLOSTAQD-ITGHMWBKSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(15)10-4-6-13(2)8-12-14(3,16-12)7-5-11(10)13/h10-12H,4-8H2,1-3H3/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone?
1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone has a molecular weight of 222.33 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone is sourced from PubChem (CID 10998619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).