(1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione

C22H30O4 — CID 134919807

IUPAC(1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione
SMILESCC12CCC(C1(C)C)[C@@]1(C(=O)OC3C(C1=O)[C@H]1CC[C@]3(C)C1(C)C)C2=O
InChIInChI=1S/C22H30O4/c1-18(2)11-7-9-20(18,5)15-13(11)14(23)22(17(25)26-15)12-8-10-21(6,16(22)24)19(12,3)4/h11-13,15H,7-10H2,1-6H3/t11-,12?,13?,15?,20+,21?,22+/m1/s1
InChIKeyYPYZAGSAVXETSN-HUMDPCFYSA-N
MW358.48 g/mol
LogP3.56
Rot. Bonds

About (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione

(1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione (PubChem CID 134919807) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione.

Molecular Properties

Compound Name(1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione
PubChem CID134919807
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione
SMILESCC12CCC(C1(C)C)[C@@]1(C(=O)OC3C(C1=O)[C@H]1CC[C@]3(C)C1(C)C)C2=O
InChIInChI=1S/C22H30O4/c1-18(2)11-7-9-20(18,5)15-13(11)14(23)22(17(25)26-15)12-8-10-21(6,16(22)24)19(12,3)4/h11-13,15H,7-10H2,1-6H3/t11-,12?,13?,15?,20+,21?,22+/m1/s1
InChIKeyYPYZAGSAVXETSN-HUMDPCFYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione?
The IUPAC name of (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione (CID 134919807) is (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione.
What is the SMILES notation for (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione?
The canonical SMILES for (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione is CC12CCC(C1(C)C)[C@@]1(C(=O)OC3C(C1=O)[C@H]1CC[C@]3(C)C1(C)C)C2=O.
What is the InChIKey of (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione?
The InChIKey is YPYZAGSAVXETSN-HUMDPCFYSA-N. The full InChI is InChI=1S/C22H30O4/c1-18(2)11-7-9-20(18,5)15-13(11)14(23)22(17(25)26-15)12-8-10-21(6,16(22)24)19(12,3)4/h11-13,15H,7-10H2,1-6H3/t11-,12?,13?,15?,20+,21?,22+/m1/s1.
What are the key properties of (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione?
(1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione has a molecular weight of 358.48 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-1,1',7',7',11,11-hexamethylspiro[3-oxatricyclo[6.2.1.02,7]undecane-5,3'-bicyclo[2.2.1]heptane]-2',4,6-trione is sourced from PubChem (CID 134919807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).