(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one

C10H14O2 — CID 14413455

IUPAC(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESCC1=CC(C)(C)[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1
InChIKeyJHKNAYGQYUKKDQ-HTQZYQBOSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

About (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one

(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 14413455) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
PubChem CID14413455
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESCC1=CC(C)(C)[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1
InChIKeyJHKNAYGQYUKKDQ-HTQZYQBOSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one (CID 14413455) is (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one is CC1=CC(C)(C)[C@@H]2C[C@H]1OC2=O.
What is the InChIKey of (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is JHKNAYGQYUKKDQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 14413455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).