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

C14H22O4 — CID 71682853

IUPAC1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
SMILESCC(=O)[C@@]12C[C@@H](O)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2
InChIInChI=1S/C14H22O4/c1-7-4-5-9-11(7)12-14(18-12,8(2)15)6-10(16)13(9,3)17/h7,9-12,16-17H,4-6H2,1-3H3/t7-,9-,10-,11-,12+,13+,14+/m1/s1
InChIKeyAAYKUMGIQFFZCP-IUTVITPNSA-N
MW254.33 g/mol
LogP0.89
Rot. Bonds1

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

1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone (PubChem CID 71682853) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone.

Molecular Properties

Compound Name1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
PubChem CID71682853
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
SMILESCC(=O)[C@@]12C[C@@H](O)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2
InChIInChI=1S/C14H22O4/c1-7-4-5-9-11(7)12-14(18-12,8(2)15)6-10(16)13(9,3)17/h7,9-12,16-17H,4-6H2,1-3H3/t7-,9-,10-,11-,12+,13+,14+/m1/s1
InChIKeyAAYKUMGIQFFZCP-IUTVITPNSA-N
XLogP0.89
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Trichocarotin D
CID 156581632
Nephthetetraol
CID 163109435
[(1aR,3R,4S,4aR,7R,7aR,7bS)-1a-acetyl-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 134947242
1-[(1aR,3S,4R,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 71682854
1-[(1aR,3R,4S,4aR,7R,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 101894738
1-[(1aR,4R,4aR,7R,7bS)-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 101894740
3,5,6,8-Tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one
CID 163109434
3,4-Dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one
CID 163160791

Frequently Asked Questions

What is the IUPAC name of 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone?
The IUPAC name of 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone (CID 71682853) is 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone.
What is the SMILES notation for 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone?
The canonical SMILES for 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone is CC(=O)[C@@]12C[C@@H](O)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2.
What is the InChIKey of 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone?
The InChIKey is AAYKUMGIQFFZCP-IUTVITPNSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-4-5-9-11(7)12-14(18-12,8(2)15)6-10(16)13(9,3)17/h7,9-12,16-17H,4-6H2,1-3H3/t7-,9-,10-,11-,12+,13+,14+/m1/s1.
What are the key properties of 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone?
1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone has a molecular weight of 254.33 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone is sourced from PubChem (CID 71682853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).