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

C12H18O6 — CID 118281909

IUPAC[(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCOC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C12H18O6/c1-6(13)17-9-5-8-7(4-10(14)18-8)11(9)12(15-2)16-3/h7-9,11-12H,4-5H2,1-3H3/t7-,8-,9+,11+/m0/s1
InChIKeyVZGWDZCLSIRMIA-WYOJIJJFSA-N
MW258.27 g/mol
LogP0.49
Rot. Bonds4

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

[(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 118281909) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID118281909
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCOC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C12H18O6/c1-6(13)17-9-5-8-7(4-10(14)18-8)11(9)12(15-2)16-3/h7-9,11-12H,4-5H2,1-3H3/t7-,8-,9+,11+/m0/s1
InChIKeyVZGWDZCLSIRMIA-WYOJIJJFSA-N
XLogP0.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 118281909) is [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is COC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is VZGWDZCLSIRMIA-WYOJIJJFSA-N. The full InChI is InChI=1S/C12H18O6/c1-6(13)17-9-5-8-7(4-10(14)18-8)11(9)12(15-2)16-3/h7-9,11-12H,4-5H2,1-3H3/t7-,8-,9+,11+/m0/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate has a molecular weight of 258.27 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 118281909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).