(1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one

C15H20O3 — CID 10890266

IUPAC(1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
SMILESC=C1/C=C/[C@H](C(C)C)CC(=O)[C@@]2(CO2)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+/t11-,12+,14+,15-/m0/s1
InChIKeyKVFSFBCTIZBPRK-KGDVWTLMSA-N
MW248.32 g/mol
LogP2.27
Rot. Bonds1

About (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one

(1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one (PubChem CID 10890266) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
PubChem CID10890266
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
SMILESC=C1/C=C/[C@H](C(C)C)CC(=O)[C@@]2(CO2)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+/t11-,12+,14+,15-/m0/s1
InChIKeyKVFSFBCTIZBPRK-KGDVWTLMSA-N
XLogP2.27
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one?
The IUPAC name of (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one (CID 10890266) is (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one.
What is the SMILES notation for (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one?
The canonical SMILES for (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one is C=C1/C=C/[C@H](C(C)C)CC(=O)[C@@]2(CO2)[C@@H]2O[C@@H]2C1.
What is the InChIKey of (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one?
The InChIKey is KVFSFBCTIZBPRK-KGDVWTLMSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+/t11-,12+,14+,15-/m0/s1.
What are the key properties of (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one?
(1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one has a molecular weight of 248.32 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one is sourced from PubChem (CID 10890266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).