[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate

C9H12O6 — CID 100977147

IUPAC[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@H](O)C[C@@H]21
InChIInChI=1S/C9H12O6/c1-3(10)14-8-4-2-5(11)6(12)7(4)15-9(8)13/h4-8,11-12H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1
InChIKeyJNSGEEDHOZMXMP-GWVFRZDISA-N
MW216.19 g/mol
LogP-1.41
Rot. Bonds1

About [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate

[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate (PubChem CID 100977147) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
PubChem CID100977147
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@H](O)C[C@@H]21
InChIInChI=1S/C9H12O6/c1-3(10)14-8-4-2-5(11)6(12)7(4)15-9(8)13/h4-8,11-12H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1
InChIKeyJNSGEEDHOZMXMP-GWVFRZDISA-N
XLogP-1.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate with MolForge

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Related Compounds

[(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,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 139795590
[(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
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
CID 71161221
[(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10618029
[(2R,3R,3aR,6S,6aS)-6-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124896552
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(5R)-4-methylidene-2-oxabicyclo[4.1.0]heptan-5-yl] acetate
CID 58940573
[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 10967227
[(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124903519
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate?
The IUPAC name of [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate (CID 100977147) is [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate.
What is the SMILES notation for [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate?
The canonical SMILES for [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate is CC(=O)O[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@H](O)C[C@@H]21.
What is the InChIKey of [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate?
The InChIKey is JNSGEEDHOZMXMP-GWVFRZDISA-N. The full InChI is InChI=1S/C9H12O6/c1-3(10)14-8-4-2-5(11)6(12)7(4)15-9(8)13/h4-8,11-12H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1.
What are the key properties of [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate?
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate has a molecular weight of 216.19 g/mol, XLogP of -1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate is sourced from PubChem (CID 100977147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).