[(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate

C22H32O5 — CID 11360892

IUPAC[(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate
SMILESC=C[C@H]1[C@H]2CC[C@]1([C@@H](O)[C@H]1CCCC1=O)[C@H](OC(C)=O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C22H32O5/c1-4-15-16-10-12-22(15,19(25)14-7-5-8-17(14)24)20(27-13(2)23)21(16)11-6-9-18(21)26-3/h4,14-16,18-20,25H,1,5-12H2,2-3H3/t14-,15-,16+,18-,19-,20+,21-,22-/m0/s1
InChIKeyZINKZJBBTPVVGH-ASCJQENTSA-N
MW376.49 g/mol
LogP3.05
Rot. Bonds5

About [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate

[(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate (PubChem CID 11360892) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate
PubChem CID11360892
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate
SMILESC=C[C@H]1[C@H]2CC[C@]1([C@@H](O)[C@H]1CCCC1=O)[C@H](OC(C)=O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C22H32O5/c1-4-15-16-10-12-22(15,19(25)14-7-5-8-17(14)24)20(27-13(2)23)21(16)11-6-9-18(21)26-3/h4,14-16,18-20,25H,1,5-12H2,2-3H3/t14-,15-,16+,18-,19-,20+,21-,22-/m0/s1
InChIKeyZINKZJBBTPVVGH-ASCJQENTSA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate?
The IUPAC name of [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate (CID 11360892) is [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate.
What is the SMILES notation for [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate?
The canonical SMILES for [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate is C=C[C@H]1[C@H]2CC[C@]1([C@@H](O)[C@H]1CCCC1=O)[C@H](OC(C)=O)[C@@]21CCC[C@@H]1OC.
What is the InChIKey of [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate?
The InChIKey is ZINKZJBBTPVVGH-ASCJQENTSA-N. The full InChI is InChI=1S/C22H32O5/c1-4-15-16-10-12-22(15,19(25)14-7-5-8-17(14)24)20(27-13(2)23)21(16)11-6-9-18(21)26-3/h4,14-16,18-20,25H,1,5-12H2,2-3H3/t14-,15-,16+,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate?
[(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate is sourced from PubChem (CID 11360892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).