(8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one

C15H22OS2 — CID 10469004

IUPAC(8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC1(C)CC(=O)[C@]2(C)CCC3(C=C2C1)SCCS3
InChIInChI=1S/C15H22OS2/c1-13(2)8-11-9-15(17-6-7-18-15)5-4-14(11,3)12(16)10-13/h9H,4-8,10H2,1-3H3/t14-/m1/s1
InChIKeyDKMVBNUFSDEBER-CQSZACIVSA-N
MW282.47 g/mol
LogP4.28
Rot. Bonds

About (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one

(8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 10469004) has the molecular formula C15H22OS2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID10469004
Molecular FormulaC15H22OS2
Molecular Weight282.47 g/mol
Exact Mass282.11
IUPAC Name(8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC1(C)CC(=O)[C@]2(C)CCC3(C=C2C1)SCCS3
InChIInChI=1S/C15H22OS2/c1-13(2)8-11-9-15(17-6-7-18-15)5-4-14(11,3)12(16)10-13/h9H,4-8,10H2,1-3H3/t14-/m1/s1
InChIKeyDKMVBNUFSDEBER-CQSZACIVSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one (CID 10469004) is (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one is CC1(C)CC(=O)[C@]2(C)CCC3(C=C2C1)SCCS3.
What is the InChIKey of (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is DKMVBNUFSDEBER-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22OS2/c1-13(2)8-11-9-15(17-6-7-18-15)5-4-14(11,3)12(16)10-13/h9H,4-8,10H2,1-3H3/t14-/m1/s1.
What are the key properties of (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one?
(8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 282.47 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'aR)-3',3',8'a-trimethylspiro[1,3-dithiolane-2,6'-2,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 10469004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).