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

C14H20O3 — CID 100929161

IUPAC(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@@]1(O)C(=O)[C@H]2C=C(C)[C@@H]1C[C@@H]2OCC
InChIInChI=1S/C14H20O3/c1-4-6-14(16)11-8-12(17-5-2)10(13(14)15)7-9(11)3/h4,7,10-12,16H,1,5-6,8H2,2-3H3/t10-,11-,12-,14-/m0/s1
InChIKeyLXBHLUXTAKIWRY-MNXVOIDGSA-N
MW236.31 g/mol
LogP1.86
Rot. Bonds4

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

(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 100929161) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID100929161
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@@]1(O)C(=O)[C@H]2C=C(C)[C@@H]1C[C@@H]2OCC
InChIInChI=1S/C14H20O3/c1-4-6-14(16)11-8-12(17-5-2)10(13(14)15)7-9(11)3/h4,7,10-12,16H,1,5-6,8H2,2-3H3/t10-,11-,12-,14-/m0/s1
InChIKeyLXBHLUXTAKIWRY-MNXVOIDGSA-N
XLogP1.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.86
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-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (CID 100929161) is (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-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-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-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)[C@@H]1C[C@@H]2OCC.
What is the InChIKey of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is LXBHLUXTAKIWRY-MNXVOIDGSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-6-14(16)11-8-12(17-5-2)10(13(14)15)7-9(11)3/h4,7,10-12,16H,1,5-6,8H2,2-3H3/t10-,11-,12-,14-/m0/s1.
What are the key properties of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.86, 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-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 100929161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).