(5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one

C28H48O3 — CID 159528148

IUPAC(5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCC(CC)[C@@H]1CC=C(C)C(=O)C1(C)C.CCC(CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)C1(C)C
InChIInChI=1S/C14H24O2.C14H24O/c1-6-9(7-2)10-8-11-14(5,16-11)12(15)13(10,3)4;1-6-11(7-2)12-9-8-10(3)13(15)14(12,4)5/h9-11H,6-8H2,1-5H3;8,11-12H,6-7,9H2,1-5H3/t10-,11-,14-;12-/m00/s1
InChIKeyMCQIOUHICJRAEA-CSFGCLOISA-N
MW432.69 g/mol
LogP7.18
Rot. Bonds6

About (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one

(5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 159528148) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID159528148
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCC(CC)[C@@H]1CC=C(C)C(=O)C1(C)C.CCC(CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)C1(C)C
InChIInChI=1S/C14H24O2.C14H24O/c1-6-9(7-2)10-8-11-14(5,16-11)12(15)13(10,3)4;1-6-11(7-2)12-9-8-10(3)13(15)14(12,4)5/h9-11H,6-8H2,1-5H3;8,11-12H,6-7,9H2,1-5H3/t10-,11-,14-;12-/m00/s1
InChIKeyMCQIOUHICJRAEA-CSFGCLOISA-N
XLogP7.18
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 159528148) is (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one is CCC(CC)[C@@H]1CC=C(C)C(=O)C1(C)C.CCC(CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)C1(C)C.
What is the InChIKey of (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is MCQIOUHICJRAEA-CSFGCLOISA-N. The full InChI is InChI=1S/C14H24O2.C14H24O/c1-6-9(7-2)10-8-11-14(5,16-11)12(15)13(10,3)4;1-6-11(7-2)12-9-8-10(3)13(15)14(12,4)5/h9-11H,6-8H2,1-5H3;8,11-12H,6-7,9H2,1-5H3/t10-,11-,14-;12-/m00/s1.
What are the key properties of (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one?
(5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 432.69 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 159528148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).