[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate

C13H16O5 — CID 102353122

IUPAC[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC(=O)C=C2CO[C@@]12CCCO2
InChIInChI=1S/C13H16O5/c1-8(14)18-12-11-6-10(15)5-9(11)7-17-13(12)3-2-4-16-13/h5,11-12H,2-4,6-7H2,1H3/t11-,12+,13-/m0/s1
InChIKeyIHWGQLOJAKBRPU-XQQFMLRXSA-N
MW252.27 g/mol
LogP0.97
Rot. Bonds1

About [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate

[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate (PubChem CID 102353122) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
PubChem CID102353122
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC(=O)C=C2CO[C@@]12CCCO2
InChIInChI=1S/C13H16O5/c1-8(14)18-12-11-6-10(15)5-9(11)7-17-13(12)3-2-4-16-13/h5,11-12H,2-4,6-7H2,1H3/t11-,12+,13-/m0/s1
InChIKeyIHWGQLOJAKBRPU-XQQFMLRXSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate with MolForge

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Related Compounds

[(3S,4S,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353121
(10-acetyloxy-1,6-dioxaspiro[4.5]decan-8-yl) acetate
CID 175838176
(3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
CID 101079048
(1-acetyloxy-9a-hydroxy-3,7-dioxo-1,2,5,8,8a,9-hexahydrocyclopenta[f]indolizin-2-yl) acetate
CID 142701303
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073822
1,10-dioxaspiro[4.5]decan-6-yl 2-chlorobenzoate
CID 175838191
[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
CID 22812774
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
[(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 10689439

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate?
The IUPAC name of [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate (CID 102353122) is [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate.
What is the SMILES notation for [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate?
The canonical SMILES for [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate is CC(=O)O[C@@H]1[C@H]2CC(=O)C=C2CO[C@@]12CCCO2.
What is the InChIKey of [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate?
The InChIKey is IHWGQLOJAKBRPU-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(14)18-12-11-6-10(15)5-9(11)7-17-13(12)3-2-4-16-13/h5,11-12H,2-4,6-7H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate?
[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate has a molecular weight of 252.27 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate is sourced from PubChem (CID 102353122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).