(1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione

C17H24O4 — CID 162896480

IUPAC(1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione
SMILESC[C@H]1C[C@@H]2OC(=O)[C@]3(C)CCC[C@](C)([C@H]23)[C@]12CCC(=O)O2
InChIInChI=1S/C17H24O4/c1-10-9-11-13-15(2,14(19)20-11)6-4-7-16(13,3)17(10)8-5-12(18)21-17/h10-11,13H,4-9H2,1-3H3/t10-,11-,13+,15+,16+,17-/m0/s1
InChIKeyDFQREMVEHMYQMW-IJJYBAQGSA-N
MW292.38 g/mol
LogP2.84
Rot. Bonds

About (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione

(1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione (PubChem CID 162896480) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione
PubChem CID162896480
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione
SMILESC[C@H]1C[C@@H]2OC(=O)[C@]3(C)CCC[C@](C)([C@H]23)[C@]12CCC(=O)O2
InChIInChI=1S/C17H24O4/c1-10-9-11-13-15(2,14(19)20-11)6-4-7-16(13,3)17(10)8-5-12(18)21-17/h10-11,13H,4-9H2,1-3H3/t10-,11-,13+,15+,16+,17-/m0/s1
InChIKeyDFQREMVEHMYQMW-IJJYBAQGSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione?
The IUPAC name of (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione (CID 162896480) is (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione.
What is the SMILES notation for (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione?
The canonical SMILES for (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione is C[C@H]1C[C@@H]2OC(=O)[C@]3(C)CCC[C@](C)([C@H]23)[C@]12CCC(=O)O2.
What is the InChIKey of (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione?
The InChIKey is DFQREMVEHMYQMW-IJJYBAQGSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-9-11-13-15(2,14(19)20-11)6-4-7-16(13,3)17(10)8-5-12(18)21-17/h10-11,13H,4-9H2,1-3H3/t10-,11-,13+,15+,16+,17-/m0/s1.
What are the key properties of (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione?
(1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione has a molecular weight of 292.38 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione is sourced from PubChem (CID 162896480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).