methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate

C13H11IO5 — CID 101187393

IUPACmethyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C=C(I)[C@@H]1[C@]1(CCC(=O)O1)C2=O
InChIInChI=1S/C13H11IO5/c1-18-12(17)7-4-6-5-8(14)10(7)13(11(6)16)3-2-9(15)19-13/h4-6,10H,2-3H2,1H3/t6-,10+,13+/m0/s1
InChIKeyVOYRUJQTZYRMRG-BCYKBWKHSA-N
MW374.13 g/mol
LogP1.31
Rot. Bonds1

About methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate

methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate (PubChem CID 101187393) has the molecular formula C13H11IO5 and a molecular weight of 374.13 g/mol. Its IUPAC name is methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate
PubChem CID101187393
Molecular FormulaC13H11IO5
Molecular Weight374.13 g/mol
Exact Mass373.97
IUPAC Namemethyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C=C(I)[C@@H]1[C@]1(CCC(=O)O1)C2=O
InChIInChI=1S/C13H11IO5/c1-18-12(17)7-4-6-5-8(14)10(7)13(11(6)16)3-2-9(15)19-13/h4-6,10H,2-3H2,1H3/t6-,10+,13+/m0/s1
InChIKeyVOYRUJQTZYRMRG-BCYKBWKHSA-N
XLogP1.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.13
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate?
The IUPAC name of methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate (CID 101187393) is methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate.
What is the SMILES notation for methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate?
The canonical SMILES for methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate is COC(=O)C1=C[C@H]2C=C(I)[C@@H]1[C@]1(CCC(=O)O1)C2=O.
What is the InChIKey of methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate?
The InChIKey is VOYRUJQTZYRMRG-BCYKBWKHSA-N. The full InChI is InChI=1S/C13H11IO5/c1-18-12(17)7-4-6-5-8(14)10(7)13(11(6)16)3-2-9(15)19-13/h4-6,10H,2-3H2,1H3/t6-,10+,13+/m0/s1.
What are the key properties of methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate?
methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate has a molecular weight of 374.13 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,7R)-6-iodo-5',8-dioxospiro[bicyclo[2.2.2]octa-2,5-diene-7,2'-oxolane]-2-carboxylate is sourced from PubChem (CID 101187393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).