(3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

C14H19IO4 — CID 87413630

IUPAC(3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCOCCOC1CC2C(I)=CC1C(=O)[C@]21CO1
InChIInChI=1S/C14H19IO4/c1-2-3-17-4-5-18-12-7-10-11(15)6-9(12)13(16)14(10)8-19-14/h6,9-10,12H,2-5,7-8H2,1H3/t9?,10?,12?,14-/m0/s1
InChIKeyQNTVKQFJGHJZBH-FGFFJQAFSA-N
MW378.21 g/mol
LogP2.10
Rot. Bonds6

About (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

(3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 87413630) has the molecular formula C14H19IO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID87413630
Molecular FormulaC14H19IO4
Molecular Weight378.21 g/mol
Exact Mass378.03
IUPAC Name(3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCOCCOC1CC2C(I)=CC1C(=O)[C@]21CO1
InChIInChI=1S/C14H19IO4/c1-2-3-17-4-5-18-12-7-10-11(15)6-9(12)13(16)14(10)8-19-14/h6,9-10,12H,2-5,7-8H2,1H3/t9?,10?,12?,14-/m0/s1
InChIKeyQNTVKQFJGHJZBH-FGFFJQAFSA-N
XLogP2.10
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 87413630) is (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is CCCOCCOC1CC2C(I)=CC1C(=O)[C@]21CO1.
What is the InChIKey of (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is QNTVKQFJGHJZBH-FGFFJQAFSA-N. The full InChI is InChI=1S/C14H19IO4/c1-2-3-17-4-5-18-12-7-10-11(15)6-9(12)13(16)14(10)8-19-14/h6,9-10,12H,2-5,7-8H2,1H3/t9?,10?,12?,14-/m0/s1.
What are the key properties of (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 378.21 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-iodo-7-(2-propoxyethoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 87413630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).