(1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one

C12H16O2 — CID 89171192

IUPAC(1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one
SMILESCC(C)C1=C[C@@H]2C[C@]2(C)[C@@]2(CO2)C1=O
InChIInChI=1S/C12H16O2/c1-7(2)9-4-8-5-11(8,3)12(6-14-12)10(9)13/h4,7-8H,5-6H2,1-3H3/t8-,11+,12-/m1/s1
InChIKeyKKWOIPCGAXVHNJ-JFUSQASVSA-N
MW192.26 g/mol
LogP1.95
Rot. Bonds1

About (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one

(1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one (PubChem CID 89171192) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one.

Molecular Properties

Compound Name(1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one
PubChem CID89171192
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one
SMILESCC(C)C1=C[C@@H]2C[C@]2(C)[C@@]2(CO2)C1=O
InChIInChI=1S/C12H16O2/c1-7(2)9-4-8-5-11(8,3)12(6-14-12)10(9)13/h4,7-8H,5-6H2,1-3H3/t8-,11+,12-/m1/s1
InChIKeyKKWOIPCGAXVHNJ-JFUSQASVSA-N
XLogP1.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.95
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,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one?
The IUPAC name of (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one (CID 89171192) is (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one.
What is the SMILES notation for (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one?
The canonical SMILES for (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one is CC(C)C1=C[C@@H]2C[C@]2(C)[C@@]2(CO2)C1=O.
What is the InChIKey of (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one?
The InChIKey is KKWOIPCGAXVHNJ-JFUSQASVSA-N. The full InChI is InChI=1S/C12H16O2/c1-7(2)9-4-8-5-11(8,3)12(6-14-12)10(9)13/h4,7-8H,5-6H2,1-3H3/t8-,11+,12-/m1/s1.
What are the key properties of (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one?
(1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one has a molecular weight of 192.26 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-1-methyl-4-propan-2-ylspiro[bicyclo[4.1.0]hept-4-ene-2,2'-oxirane]-3-one is sourced from PubChem (CID 89171192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).