(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one

C13H18O3 — CID 100929192

IUPAC(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@@]1(O)C(=O)[C@H]2C=C[C@@H]1C[C@@H]2OCC
InChIInChI=1S/C13H18O3/c1-3-7-13(15)9-5-6-10(12(13)14)11(8-9)16-4-2/h3,5-6,9-11,15H,1,4,7-8H2,2H3/t9-,10+,11+,13+/m1/s1
InChIKeySJHXXUHFVHKTBA-BLFANLJRSA-N
MW222.28 g/mol
LogP1.47
Rot. Bonds4

About (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one

(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 100929192) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID100929192
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@@]1(O)C(=O)[C@H]2C=C[C@@H]1C[C@@H]2OCC
InChIInChI=1S/C13H18O3/c1-3-7-13(15)9-5-6-10(12(13)14)11(8-9)16-4-2/h3,5-6,9-11,15H,1,4,7-8H2,2H3/t9-,10+,11+,13+/m1/s1
InChIKeySJHXXUHFVHKTBA-BLFANLJRSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (CID 100929192) is (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is C=CC[C@@]1(O)C(=O)[C@H]2C=C[C@@H]1C[C@@H]2OCC.
What is the InChIKey of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is SJHXXUHFVHKTBA-BLFANLJRSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-7-13(15)9-5-6-10(12(13)14)11(8-9)16-4-2/h3,5-6,9-11,15H,1,4,7-8H2,2H3/t9-,10+,11+,13+/m1/s1.
What are the key properties of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 100929192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).