(1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one

C8H12O3 — CID 58521114

IUPAC(1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one
SMILES[3H]CCO[C@H]1[C@H]2O[C@H]2C(=O)[C@@H]1C
InChIInChI=1S/C8H12O3/c1-3-10-6-4(2)5(9)7-8(6)11-7/h4,6-8H,3H2,1-2H3/t4-,6+,7-,8+/m0/s1/i1T
InChIKeyLRQFRDNOGNCWLR-XADSNXTPSA-N
MW158.19 g/mol
LogP0.38
Rot. Bonds3

About (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one

(1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 58521114) has the molecular formula C8H12O3 and a molecular weight of 158.19 g/mol. Its IUPAC name is (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID58521114
Molecular FormulaC8H12O3
Molecular Weight158.19 g/mol
Exact Mass158.09
IUPAC Name(1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one
SMILES[3H]CCO[C@H]1[C@H]2O[C@H]2C(=O)[C@@H]1C
InChIInChI=1S/C8H12O3/c1-3-10-6-4(2)5(9)7-8(6)11-7/h4,6-8H,3H2,1-2H3/t4-,6+,7-,8+/m0/s1/i1T
InChIKeyLRQFRDNOGNCWLR-XADSNXTPSA-N
XLogP0.38
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

2,3,4-Trimethoxy-5-methylcyclopentan-1-one
CID 18341652
4-(1-Ethoxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one
CID 20380394
(1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 58521101
4-Methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
CID 14566542
(1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
CID 14566543
(1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
CID 14566547
(1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
CID 14566549
(1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
CID 14566551
(1S,2S,4S,6S)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
CID 133671090

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one (CID 58521114) is (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one is [3H]CCO[C@H]1[C@H]2O[C@H]2C(=O)[C@@H]1C.
What is the InChIKey of (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is LRQFRDNOGNCWLR-XADSNXTPSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-10-6-4(2)5(9)7-8(6)11-7/h4,6-8H,3H2,1-2H3/t4-,6+,7-,8+/m0/s1/i1T.
What are the key properties of (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one?
(1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 158.19 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 58521114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).