(1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one

C9H12O3 — CID 102096201

IUPAC(1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one
SMILESCC1C[C@H]2O[C@@]2(C)[C@@]2(CO2)C1=O
InChIInChI=1S/C9H12O3/c1-5-3-6-8(2,12-6)9(4-11-9)7(5)10/h5-6H,3-4H2,1-2H3/t5?,6-,8-,9-/m1/s1
InChIKeyCMTIQESNFBQEHO-IYDUGKLZSA-N
MW168.19 g/mol
LogP0.52
Rot. Bonds

About (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one

(1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one (PubChem CID 102096201) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one.

Molecular Properties

Compound Name(1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one
PubChem CID102096201
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one
SMILESCC1C[C@H]2O[C@@]2(C)[C@@]2(CO2)C1=O
InChIInChI=1S/C9H12O3/c1-5-3-6-8(2,12-6)9(4-11-9)7(5)10/h5-6H,3-4H2,1-2H3/t5?,6-,8-,9-/m1/s1
InChIKeyCMTIQESNFBQEHO-IYDUGKLZSA-N
XLogP0.52
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one with MolForge

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Related Compounds

(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
6,8,10-trimethyl-2-oxadispiro[2.0.54.33]dodecan-12-one
CID 73115481
(1R,2R,4R,6S,7R)-2-methyl-7-propan-2-ylspiro[3,8-dioxatricyclo[5.1.0.02,4]octane-6,2'-oxirane]-5-one
CID 102096205
3-but-1-enyl-2,2,5-trimethylcyclopentan-1-one
CID 168861670
(3aR,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 89321241
(3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one
CID 91152987
(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863
7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
CID 535523
3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 163437517
2,2,3,3,5-pentamethylcyclopentan-1-one
CID 86146438
(1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl)methanol
CID 86256502
8-methyl-1,4-dioxaspiro[4.4]nonan-9-one
CID 11062628

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one?
The IUPAC name of (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one (CID 102096201) is (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one.
What is the SMILES notation for (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one?
The canonical SMILES for (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one is CC1C[C@H]2O[C@@]2(C)[C@@]2(CO2)C1=O.
What is the InChIKey of (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one?
The InChIKey is CMTIQESNFBQEHO-IYDUGKLZSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-3-6-8(2,12-6)9(4-11-9)7(5)10/h5-6H,3-4H2,1-2H3/t5?,6-,8-,9-/m1/s1.
What are the key properties of (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one?
(1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one has a molecular weight of 168.19 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one is sourced from PubChem (CID 102096201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).