(1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane

C15H20O — CID 162935038

IUPAC(1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane
SMILESCc1ccc([C@]2(C)CC[C@@]3(C)O[C@]32C)cc1
InChIInChI=1S/C15H20O/c1-11-5-7-12(8-6-11)13(2)9-10-14(3)15(13,4)16-14/h5-8H,9-10H2,1-4H3/t13-,14+,15-/m0/s1
InChIKeyKACIPUBUINXLKX-ZNMIVQPWSA-N
MW216.32 g/mol
LogP3.59
Rot. Bonds1

About (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane

(1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane (PubChem CID 162935038) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane
PubChem CID162935038
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane
SMILESCc1ccc([C@]2(C)CC[C@@]3(C)O[C@]32C)cc1
InChIInChI=1S/C15H20O/c1-11-5-7-12(8-6-11)13(2)9-10-14(3)15(13,4)16-14/h5-8H,9-10H2,1-4H3/t13-,14+,15-/m0/s1
InChIKeyKACIPUBUINXLKX-ZNMIVQPWSA-N
XLogP3.59
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.59
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 (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane (CID 162935038) is (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane is Cc1ccc([C@]2(C)CC[C@@]3(C)O[C@]32C)cc1.
What is the InChIKey of (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane?
The InChIKey is KACIPUBUINXLKX-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)13(2)9-10-14(3)15(13,4)16-14/h5-8H,9-10H2,1-4H3/t13-,14+,15-/m0/s1.
What are the key properties of (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane?
(1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane has a molecular weight of 216.32 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 162935038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).