(1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene

C13H22O — CID 135040249

IUPAC(1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
SMILESC[C@@H]1C[C@H]2O[C@]23CCCC[C@]3(C)[C@H]1C
InChIInChI=1S/C13H22O/c1-9-8-11-13(14-11)7-5-4-6-12(13,3)10(9)2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyUTGDQANUJZNRCQ-NZEXEKPDSA-N
MW194.32 g/mol
LogP3.38
Rot. Bonds

About (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene

(1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene (PubChem CID 135040249) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene.

Molecular Properties

Compound Name(1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
PubChem CID135040249
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
SMILESC[C@@H]1C[C@H]2O[C@]23CCCC[C@]3(C)[C@H]1C
InChIInChI=1S/C13H22O/c1-9-8-11-13(14-11)7-5-4-6-12(13,3)10(9)2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyUTGDQANUJZNRCQ-NZEXEKPDSA-N
XLogP3.38
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The IUPAC name of (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene (CID 135040249) is (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene.
What is the SMILES notation for (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The canonical SMILES for (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene is C[C@@H]1C[C@H]2O[C@]23CCCC[C@]3(C)[C@H]1C.
What is the InChIKey of (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The InChIKey is UTGDQANUJZNRCQ-NZEXEKPDSA-N. The full InChI is InChI=1S/C13H22O/c1-9-8-11-13(14-11)7-5-4-6-12(13,3)10(9)2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12-,13-/m1/s1.
What are the key properties of (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
(1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene has a molecular weight of 194.32 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene is sourced from PubChem (CID 135040249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).