(1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione

C14H18O3 — CID 11791133

IUPAC(1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione
SMILESCC1(C)C[C@H]2[C@H]3O[C@@](C)([C@H]2C1=O)C1(CC1)C3=O
InChIInChI=1S/C14H18O3/c1-12(2)6-7-8(10(12)15)13(3)14(4-5-14)11(16)9(7)17-13/h7-9H,4-6H2,1-3H3/t7-,8-,9-,13+/m1/s1
InChIKeyRUJUNLUDBHTJNG-LHGDZMGGSA-N
MW234.29 g/mol
LogP1.74
Rot. Bonds

About (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione

(1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione (PubChem CID 11791133) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione
PubChem CID11791133
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione
SMILESCC1(C)C[C@H]2[C@H]3O[C@@](C)([C@H]2C1=O)C1(CC1)C3=O
InChIInChI=1S/C14H18O3/c1-12(2)6-7-8(10(12)15)13(3)14(4-5-14)11(16)9(7)17-13/h7-9H,4-6H2,1-3H3/t7-,8-,9-,13+/m1/s1
InChIKeyRUJUNLUDBHTJNG-LHGDZMGGSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione with MolForge

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Related Compounds

(1S,2S,6R,7R)-1-methyl-4-phenylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,5,8-trione
CID 101370738
(1S,2S,4S,5R,6S,7R)-5-(methoxymethoxy)-1,4-dimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione
CID 158103721
(1S,2S,4S,5R,6R,7R)-1-methyl-4-sulfanyl-5-(sulfanyloxymethoxy)spiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione
CID 156550333
(3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione
CID 10513980
(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155929363
2,2,4,5-tetramethylcyclopentan-1-one
CID 13492787
3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one
CID 130029675
6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
CID 85299327
cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one
CID 71372992
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047
2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
CID 130703398
3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one
CID 11095248

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione?
The IUPAC name of (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione (CID 11791133) is (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione.
What is the SMILES notation for (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione?
The canonical SMILES for (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione is CC1(C)C[C@H]2[C@H]3O[C@@](C)([C@H]2C1=O)C1(CC1)C3=O.
What is the InChIKey of (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione?
The InChIKey is RUJUNLUDBHTJNG-LHGDZMGGSA-N. The full InChI is InChI=1S/C14H18O3/c1-12(2)6-7-8(10(12)15)13(3)14(4-5-14)11(16)9(7)17-13/h7-9H,4-6H2,1-3H3/t7-,8-,9-,13+/m1/s1.
What are the key properties of (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione?
(1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione has a molecular weight of 234.29 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione is sourced from PubChem (CID 11791133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).