(8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one

C15H22O2 — CID 156735253

IUPAC(8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
SMILESCC1=C2CC3(OC3(C)C)C(=O)C[C@@]2(C)CCC1
InChIInChI=1S/C15H22O2/c1-10-6-5-7-14(4)9-12(16)15(8-11(10)14)13(2,3)17-15/h5-9H2,1-4H3/t14-,15?/m1/s1
InChIKeyIFDHXYPEQLWILH-GICMACPYSA-N
MW234.34 g/mol
LogP3.40
Rot. Bonds

About (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one

(8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one (PubChem CID 156735253) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
PubChem CID156735253
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
SMILESCC1=C2CC3(OC3(C)C)C(=O)C[C@@]2(C)CCC1
InChIInChI=1S/C15H22O2/c1-10-6-5-7-14(4)9-12(16)15(8-11(10)14)13(2,3)17-15/h5-9H2,1-4H3/t14-,15?/m1/s1
InChIKeyIFDHXYPEQLWILH-GICMACPYSA-N
XLogP3.40
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 ≤ 53.40
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'}

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Frequently Asked Questions

What is the IUPAC name of (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one?
The IUPAC name of (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one (CID 156735253) is (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one.
What is the SMILES notation for (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one?
The canonical SMILES for (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one is CC1=C2CC3(OC3(C)C)C(=O)C[C@@]2(C)CCC1.
What is the InChIKey of (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one?
The InChIKey is IFDHXYPEQLWILH-GICMACPYSA-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/h5-9H2,1-4H3/t14-,15?/m1/s1.
What are the key properties of (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one?
(8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-3',3',5,8a-tetramethylspiro[4,6,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one is sourced from PubChem (CID 156735253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).