(3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione

C11H12O4 — CID 58017814

IUPAC(3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
SMILESCC1=C[C@]2(C[C@@H](C)C(=O)O2)C2OC2C1=O
InChIInChI=1S/C11H12O4/c1-5-3-11(4-6(2)10(13)15-11)9-8(14-9)7(5)12/h3,6,8-9H,4H2,1-2H3/t6-,8?,9?,11+/m1/s1
InChIKeySKEUZURDAVQQFY-WFYCCFHSSA-N
MW208.21 g/mol
LogP0.60
Rot. Bonds

About (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione

(3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione (PubChem CID 58017814) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
PubChem CID58017814
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
SMILESCC1=C[C@]2(C[C@@H](C)C(=O)O2)C2OC2C1=O
InChIInChI=1S/C11H12O4/c1-5-3-11(4-6(2)10(13)15-11)9-8(14-9)7(5)12/h3,6,8-9H,4H2,1-2H3/t6-,8?,9?,11+/m1/s1
InChIKeySKEUZURDAVQQFY-WFYCCFHSSA-N
XLogP0.60
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione?
The IUPAC name of (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione (CID 58017814) is (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione.
What is the SMILES notation for (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione?
The canonical SMILES for (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione is CC1=C[C@]2(C[C@@H](C)C(=O)O2)C2OC2C1=O.
What is the InChIKey of (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione?
The InChIKey is SKEUZURDAVQQFY-WFYCCFHSSA-N. The full InChI is InChI=1S/C11H12O4/c1-5-3-11(4-6(2)10(13)15-11)9-8(14-9)7(5)12/h3,6,8-9H,4H2,1-2H3/t6-,8?,9?,11+/m1/s1.
What are the key properties of (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione?
(3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione has a molecular weight of 208.21 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 58017814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).