(4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one

C15H22O2 — CID 102361907

IUPAC(4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@]3(C[C@]21C)OC3(C)C
InChIInChI=1S/C15H22O2/c1-10-7-12(16)8-11-5-6-15(9-14(10,11)4)13(2,3)17-15/h8,10H,5-7,9H2,1-4H3/t10-,14+,15-/m1/s1
InChIKeyNBJSLZLLGUKEDK-WKPIXPDZSA-N
MW234.34 g/mol
LogP3.26
Rot. Bonds

About (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one

(4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one (PubChem CID 102361907) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one.

Molecular Properties

Compound Name(4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one
PubChem CID102361907
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@]3(C[C@]21C)OC3(C)C
InChIInChI=1S/C15H22O2/c1-10-7-12(16)8-11-5-6-15(9-14(10,11)4)13(2,3)17-15/h8,10H,5-7,9H2,1-4H3/t10-,14+,15-/m1/s1
InChIKeyNBJSLZLLGUKEDK-WKPIXPDZSA-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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one?
The IUPAC name of (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one (CID 102361907) is (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one.
What is the SMILES notation for (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one?
The canonical SMILES for (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one is C[C@@H]1CC(=O)C=C2CC[C@]3(C[C@]21C)OC3(C)C.
What is the InChIKey of (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one?
The InChIKey is NBJSLZLLGUKEDK-WKPIXPDZSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-7-12(16)8-11-5-6-15(9-14(10,11)4)13(2,3)17-15/h8,10H,5-7,9H2,1-4H3/t10-,14+,15-/m1/s1.
What are the key properties of (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one?
(4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-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 (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one is sourced from PubChem (CID 102361907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).