(1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one

C12H16O3 — CID 57108741

IUPAC(1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
SMILESCC1=CCCC(=O)[C@@]2(CO2)[C@@H]2O[C@@H]2CC1
InChIInChI=1S/C12H16O3/c1-8-3-2-4-10(13)12(7-14-12)11-9(15-11)6-5-8/h3,9,11H,2,4-7H2,1H3/t9-,11-,12+/m1/s1
InChIKeyYHQIBNVDLDBBNW-JLLWLGSASA-N
MW208.26 g/mol
LogP1.61
Rot. Bonds

About (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one

(1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one (PubChem CID 57108741) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one.

Molecular Properties

Compound Name(1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
PubChem CID57108741
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
SMILESCC1=CCCC(=O)[C@@]2(CO2)[C@@H]2O[C@@H]2CC1
InChIInChI=1S/C12H16O3/c1-8-3-2-4-10(13)12(7-14-12)11-9(15-11)6-5-8/h3,9,11H,2,4-7H2,1H3/t9-,11-,12+/m1/s1
InChIKeyYHQIBNVDLDBBNW-JLLWLGSASA-N
XLogP1.61
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one?
The IUPAC name of (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one (CID 57108741) is (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one.
What is the SMILES notation for (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one?
The canonical SMILES for (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one is CC1=CCCC(=O)[C@@]2(CO2)[C@@H]2O[C@@H]2CC1.
What is the InChIKey of (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one?
The InChIKey is YHQIBNVDLDBBNW-JLLWLGSASA-N. The full InChI is InChI=1S/C12H16O3/c1-8-3-2-4-10(13)12(7-14-12)11-9(15-11)6-5-8/h3,9,11H,2,4-7H2,1H3/t9-,11-,12+/m1/s1.
What are the key properties of (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one?
(1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one has a molecular weight of 208.26 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R)-7-methylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one is sourced from PubChem (CID 57108741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).