(1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane

C11H12O3 — CID 11127104

IUPAC(1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESC[C@@H]1OO[C@H](c2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C11H12O3/c1-7-9-11(12-9)10(14-13-7)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+,10+,11+/m0/s1
InChIKeyZGIOVAWKHAWMTJ-AYHFEMFVSA-N
MW192.21 g/mol
LogP1.85
Rot. Bonds1

About (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane

(1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 11127104) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID11127104
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESC[C@@H]1OO[C@H](c2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C11H12O3/c1-7-9-11(12-9)10(14-13-7)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+,10+,11+/m0/s1
InChIKeyZGIOVAWKHAWMTJ-AYHFEMFVSA-N
XLogP1.85
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
(2R,3S)-2-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]oxirane
CID 134931681
(3S,4S)-3,4-diphenyldioxetane
CID 71394517
(1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane
CID 11265436
(4S)-4,5-dimethyl-2-phenyl-1,3-dioxolane
CID 68508640
2,3,5,6,8,9,11,12,14,15-decakis-phenyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 20606657
(2S,4R,5R)-2-methyl-5-phenyloxolane-3,4-diol
CID 88976580
(2S,4S,5R,6S)-2,4,5-trimethyl-6-phenyl-1,3-dioxane
CID 132539210
(2R,4R,5R,7R,10R)-5-methyl-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 118103900
(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 132513322
2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane
CID 22677241

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane (CID 11127104) is (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane is C[C@@H]1OO[C@H](c2ccccc2)[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is ZGIOVAWKHAWMTJ-AYHFEMFVSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-9-11(12-9)10(14-13-7)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+,10+,11+/m0/s1.
What are the key properties of (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane?
(1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 192.21 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 11127104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).