(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione

C11H14O5 — CID 154715926

IUPAC(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
SMILESCC1(C)OC[C@@H]2[C@H](CO1)[C@H]1C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C11H14O5/c1-11(2)14-3-5-6(4-15-11)8-7(5)9(12)16-10(8)13/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-
InChIKeyJIFGMGRWUPJJJU-SOSBWXJGSA-N
MW226.23 g/mol
LogP0.33
Rot. Bonds

About (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione

(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione (PubChem CID 154715926) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
PubChem CID154715926
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
SMILESCC1(C)OC[C@@H]2[C@H](CO1)[C@H]1C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C11H14O5/c1-11(2)14-3-5-6(4-15-11)8-7(5)9(12)16-10(8)13/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-
InChIKeyJIFGMGRWUPJJJU-SOSBWXJGSA-N
XLogP0.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione with MolForge

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Related Compounds

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CID 59360185
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CID 130369269
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98064195
4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione
CID 89105767
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
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4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
[(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol
CID 134865495
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
CID 11029957
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168708044
4-amino-1-(2,2-dimethyl-1,3-dioxan-5-yl)pyrrolidin-2-one
CID 168699125
(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 11287707

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione (CID 154715926) is (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione is CC1(C)OC[C@@H]2[C@H](CO1)[C@H]1C(=O)OC(=O)[C@@H]21.
What is the InChIKey of (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione?
The InChIKey is JIFGMGRWUPJJJU-SOSBWXJGSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2)14-3-5-6(4-15-11)8-7(5)9(12)16-10(8)13/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-.
What are the key properties of (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione?
(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione has a molecular weight of 226.23 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione is sourced from PubChem (CID 154715926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).