(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one

C14H18O4 — CID 164673423

IUPAC(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESC#CC[C@H]1OC(C)(C)O[C@@]12C(=O)OC[C@@]2(C)C=C
InChIInChI=1S/C14H18O4/c1-6-8-10-14(18-12(3,4)17-10)11(15)16-9-13(14,5)7-2/h1,7,10H,2,8-9H2,3-5H3/t10-,13-,14-/m1/s1
InChIKeyRAZJSZODZLJEIV-LERXQTSPSA-N
MW250.29 g/mol
LogP1.65
Rot. Bonds2

About (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one

(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one (PubChem CID 164673423) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one
PubChem CID164673423
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESC#CC[C@H]1OC(C)(C)O[C@@]12C(=O)OC[C@@]2(C)C=C
InChIInChI=1S/C14H18O4/c1-6-8-10-14(18-12(3,4)17-10)11(15)16-9-13(14,5)7-2/h1,7,10H,2,8-9H2,3-5H3/t10-,13-,14-/m1/s1
InChIKeyRAZJSZODZLJEIV-LERXQTSPSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The IUPAC name of (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one (CID 164673423) is (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one.
What is the SMILES notation for (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The canonical SMILES for (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one is C#CC[C@H]1OC(C)(C)O[C@@]12C(=O)OC[C@@]2(C)C=C.
What is the InChIKey of (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The InChIKey is RAZJSZODZLJEIV-LERXQTSPSA-N. The full InChI is InChI=1S/C14H18O4/c1-6-8-10-14(18-12(3,4)17-10)11(15)16-9-13(14,5)7-2/h1,7,10H,2,8-9H2,3-5H3/t10-,13-,14-/m1/s1.
What are the key properties of (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one has a molecular weight of 250.29 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 164673423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).