[(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol

C15H24O2 — CID 102361906

IUPAC[(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol
SMILESC[C@@H]1CCC=C2CC[C@]3(C[C@]21C)O[C@]3(C)CO
InChIInChI=1S/C15H24O2/c1-11-5-4-6-12-7-8-15(9-13(11,12)2)14(3,10-16)17-15/h6,11,16H,4-5,7-10H2,1-3H3/t11-,13+,14-,15-/m1/s1
InChIKeyADFQHGXTPZLUIB-FAAHXZRKSA-N
MW236.35 g/mol
LogP3.05
Rot. Bonds1

About [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol

[(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol (PubChem CID 102361906) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol.

Molecular Properties

Compound Name[(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol
PubChem CID102361906
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol
SMILESC[C@@H]1CCC=C2CC[C@]3(C[C@]21C)O[C@]3(C)CO
InChIInChI=1S/C15H24O2/c1-11-5-4-6-12-7-8-15(9-13(11,12)2)14(3,10-16)17-15/h6,11,16H,4-5,7-10H2,1-3H3/t11-,13+,14-,15-/m1/s1
InChIKeyADFQHGXTPZLUIB-FAAHXZRKSA-N
XLogP3.05
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol?
The IUPAC name of [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol (CID 102361906) is [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol.
What is the SMILES notation for [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol?
The canonical SMILES for [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol is C[C@@H]1CCC=C2CC[C@]3(C[C@]21C)O[C@]3(C)CO.
What is the InChIKey of [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol?
The InChIKey is ADFQHGXTPZLUIB-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-5-4-6-12-7-8-15(9-13(11,12)2)14(3,10-16)17-15/h6,11,16H,4-5,7-10H2,1-3H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol?
[(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol has a molecular weight of 236.35 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol is sourced from PubChem (CID 102361906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).