(1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane

C11H20O2 — CID 15348630

IUPAC(1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane
SMILESCOCC[C@H]1C[C@]2(C)O[C@@H]2C1(C)C
InChIInChI=1S/C11H20O2/c1-10(2)8(5-6-12-4)7-11(3)9(10)13-11/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m0/s1
InChIKeyFTXBZEHJLQTNFL-NGZCFLSTSA-N
MW184.28 g/mol
LogP2.23
Rot. Bonds3

About (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane

(1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane (PubChem CID 15348630) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane
PubChem CID15348630
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane
SMILESCOCC[C@H]1C[C@]2(C)O[C@@H]2C1(C)C
InChIInChI=1S/C11H20O2/c1-10(2)8(5-6-12-4)7-11(3)9(10)13-11/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m0/s1
InChIKeyFTXBZEHJLQTNFL-NGZCFLSTSA-N
XLogP2.23
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane (CID 15348630) is (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane is COCC[C@H]1C[C@]2(C)O[C@@H]2C1(C)C.
What is the InChIKey of (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane?
The InChIKey is FTXBZEHJLQTNFL-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H20O2/c1-10(2)8(5-6-12-4)7-11(3)9(10)13-11/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m0/s1.
What are the key properties of (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane?
(1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane has a molecular weight of 184.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-3-(2-methoxyethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 15348630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).