4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid

C12H18O7 — CID 621121

IUPAC4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid
SMILESCC1(C)OCC2OC3OC(C)(C)OC3(C(=O)O)C2O1
InChIInChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)12(8(13)14)9(16-6)18-11(3,4)19-12/h6-7,9H,5H2,1-4H3,(H,13,14)
InChIKeySHIJPEVBFSUVTB-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.47
Rot. Bonds1

About 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid

4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid (PubChem CID 621121) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid.

Molecular Properties

Compound Name4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid
PubChem CID621121
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid
SMILESCC1(C)OCC2OC3OC(C)(C)OC3(C(=O)O)C2O1
InChIInChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)12(8(13)14)9(16-6)18-11(3,4)19-12/h6-7,9H,5H2,1-4H3,(H,13,14)
InChIKeySHIJPEVBFSUVTB-UHFFFAOYSA-N
XLogP0.47
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid with MolForge

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Related Compounds

2,3:4,6-di-O-Isopropylidene-2-keto-L-gulonic acid
CID 65420
(-)-Diacetone-2-keto-L-gulonic acid monohydrate
CID 72085
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxylic acid
CID 540811
1,2:3,4-Di-O-isopropylidene-a-D-galacturonide
CID 1789081
4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 390961
Dikegulac acid
CID 175675680
(1R,2R,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 16760169
ST092333
CID 10932896
2-C-Methyl-2,3-O-isopropylidene-D-ribono-1,4-lactone
CID 11019928
3,4-O-Isoprpylidene-D-arabinono-1,5-lactone
CID 11593646
(1S,2S,6S,8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 12926389

Frequently Asked Questions

What is the IUPAC name of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid?
The IUPAC name of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid (CID 621121) is 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid.
What is the SMILES notation for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid?
The canonical SMILES for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid is CC1(C)OCC2OC3OC(C)(C)OC3(C(=O)O)C2O1.
What is the InChIKey of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid?
The InChIKey is SHIJPEVBFSUVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)12(8(13)14)9(16-6)18-11(3,4)19-12/h6-7,9H,5H2,1-4H3,(H,13,14).
What are the key properties of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid?
4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-2-carboxylic acid is sourced from PubChem (CID 621121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).