(4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one

C14H20O3 — CID 122368409

IUPAC(4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one
SMILESC=C[C@H]1C(C)(C)C(=O)C2C[C@]1(C)[C@H](O)[C@]21CO1
InChIInChI=1S/C14H20O3/c1-5-9-12(2,3)10(15)8-6-13(9,4)11(16)14(8)7-17-14/h5,8-9,11,16H,1,6-7H2,2-4H3/t8?,9-,11-,13-,14-/m0/s1
InChIKeyHDJZYYXZOYXXJR-TUYPERFGSA-N
MW236.31 g/mol
LogP1.55
Rot. Bonds1

About (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one

(4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one (PubChem CID 122368409) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one
PubChem CID122368409
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one
SMILESC=C[C@H]1C(C)(C)C(=O)C2C[C@]1(C)[C@H](O)[C@]21CO1
InChIInChI=1S/C14H20O3/c1-5-9-12(2,3)10(15)8-6-13(9,4)11(16)14(8)7-17-14/h5,8-9,11,16H,1,6-7H2,2-4H3/t8?,9-,11-,13-,14-/m0/s1
InChIKeyHDJZYYXZOYXXJR-TUYPERFGSA-N
XLogP1.55
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one?
The IUPAC name of (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one (CID 122368409) is (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one is C=C[C@H]1C(C)(C)C(=O)C2C[C@]1(C)[C@H](O)[C@]21CO1.
What is the InChIKey of (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one?
The InChIKey is HDJZYYXZOYXXJR-TUYPERFGSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-9-12(2,3)10(15)8-6-13(9,4)11(16)14(8)7-17-14/h5,8-9,11,16H,1,6-7H2,2-4H3/t8?,9-,11-,13-,14-/m0/s1.
What are the key properties of (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one?
(4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4-ethenyl-6-hydroxy-3,3,5-trimethylspiro[bicyclo[3.2.1]octane-7,2'-oxirane]-2-one is sourced from PubChem (CID 122368409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).