[(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate

C12H12O6 — CID 101352865

IUPAC[(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate
SMILESCC(=O)O[C@H]1c2c(O)ccc(O)c2[C@@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C12H12O6/c1-4(13)17-10-8-6(15)3-2-5(14)7(8)9(16)11-12(10)18-11/h2-3,9-12,14-16H,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyKZTPOTZOJNXNNY-KXNHARMFSA-N
MW252.22 g/mol
LogP0.52
Rot. Bonds1

About [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate

[(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate (PubChem CID 101352865) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate.

Molecular Properties

Compound Name[(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate
PubChem CID101352865
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name[(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate
SMILESCC(=O)O[C@H]1c2c(O)ccc(O)c2[C@@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C12H12O6/c1-4(13)17-10-8-6(15)3-2-5(14)7(8)9(16)11-12(10)18-11/h2-3,9-12,14-16H,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyKZTPOTZOJNXNNY-KXNHARMFSA-N
XLogP0.52
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol
CID 163042385
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102355479
[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124576741
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
[(2R,3S,5R,6R)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
CID 15332281
(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol
CID 15418342
(6-methyl-5-oxo-2H-pyran-2-yl) acetate
CID 13031642
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342
[(2R,3S,3aR,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 23965555
[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
CID 10085367
2-hydroxy-2H-furan-5-one;[(2R)-5-oxo-2H-furan-2-yl] acetate
CID 157160193

Frequently Asked Questions

What is the IUPAC name of [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate?
The IUPAC name of [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate (CID 101352865) is [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate.
What is the SMILES notation for [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate?
The canonical SMILES for [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate is CC(=O)O[C@H]1c2c(O)ccc(O)c2[C@@H](O)[C@H]2O[C@H]21.
What is the InChIKey of [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate?
The InChIKey is KZTPOTZOJNXNNY-KXNHARMFSA-N. The full InChI is InChI=1S/C12H12O6/c1-4(13)17-10-8-6(15)3-2-5(14)7(8)9(16)11-12(10)18-11/h2-3,9-12,14-16H,1H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate?
[(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate has a molecular weight of 252.22 g/mol, XLogP of 0.52, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate is sourced from PubChem (CID 101352865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).