(1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

C13H18O3 — CID 102475542

IUPAC(1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCCO[C@H]1C[C@H]2C=C[C@@H]1C(=O)[C@]21CO1
InChIInChI=1S/C13H18O3/c1-2-3-6-15-11-7-9-4-5-10(11)12(14)13(9)8-16-13/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11+,13+/m1/s1
InChIKeyDFVHDYBMSYNKAA-BLFANLJRSA-N
MW222.28 g/mol
LogP1.72
Rot. Bonds4

About (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

(1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 102475542) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID102475542
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCCO[C@H]1C[C@H]2C=C[C@@H]1C(=O)[C@]21CO1
InChIInChI=1S/C13H18O3/c1-2-3-6-15-11-7-9-4-5-10(11)12(14)13(9)8-16-13/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11+,13+/m1/s1
InChIKeyDFVHDYBMSYNKAA-BLFANLJRSA-N
XLogP1.72
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 102475542) is (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is CCCCO[C@H]1C[C@H]2C=C[C@@H]1C(=O)[C@]21CO1.
What is the InChIKey of (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is DFVHDYBMSYNKAA-BLFANLJRSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-6-15-11-7-9-4-5-10(11)12(14)13(9)8-16-13/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11+,13+/m1/s1.
What are the key properties of (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 102475542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).