(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one

C15H22O2 — CID 171345787

IUPAC(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
SMILESCC1=CCC[C@]2(C)CC(=O)C3(C[C@@H]12)OC3(C)C
InChIInChI=1S/C15H22O2/c1-10-6-5-7-14(4)9-12(16)15(8-11(10)14)13(2,3)17-15/h6,11H,5,7-9H2,1-4H3/t11-,14+,15?/m0/s1
InChIKeyLTUTXCJOOYLNDK-NFCBODTESA-N
MW234.34 g/mol
LogP3.26
Rot. Bonds

About (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one

(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one (PubChem CID 171345787) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
PubChem CID171345787
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
SMILESCC1=CCC[C@]2(C)CC(=O)C3(C[C@@H]12)OC3(C)C
InChIInChI=1S/C15H22O2/c1-10-6-5-7-14(4)9-12(16)15(8-11(10)14)13(2,3)17-15/h6,11H,5,7-9H2,1-4H3/t11-,14+,15?/m0/s1
InChIKeyLTUTXCJOOYLNDK-NFCBODTESA-N
XLogP3.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-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 (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one?
The IUPAC name of (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one (CID 171345787) is (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one.
What is the SMILES notation for (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one?
The canonical SMILES for (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one is CC1=CCC[C@]2(C)CC(=O)C3(C[C@@H]12)OC3(C)C.
What is the InChIKey of (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one?
The InChIKey is LTUTXCJOOYLNDK-NFCBODTESA-N. The full InChI is InChI=1S/C15H22O2/c1-10-6-5-7-14(4)9-12(16)15(8-11(10)14)13(2,3)17-15/h6,11H,5,7-9H2,1-4H3/t11-,14+,15?/m0/s1.
What are the key properties of (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one?
(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one is sourced from PubChem (CID 171345787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).