(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid

C12H18O7 — CID 51062769

IUPAC(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
SMILESCC1(C)O[C@H]2O[C@H](C(=O)O)[C@@H]3OC(C)(C)OC3[C@H]2O1
InChIInChI=1S/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)/t5-,6?,7+,8-,10-/m1/s1
InChIKeyHDDAMQVWECBJLO-XCPSKCKOSA-N
MW274.27 g/mol
LogP0.47
Rot. Bonds1

About (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid

(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid (PubChem CID 51062769) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid.

Molecular Properties

Compound Name(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
PubChem CID51062769
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
SMILESCC1(C)O[C@H]2O[C@H](C(=O)O)[C@@H]3OC(C)(C)OC3[C@H]2O1
InChIInChI=1S/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)/t5-,6?,7+,8-,10-/m1/s1
InChIKeyHDDAMQVWECBJLO-XCPSKCKOSA-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 (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid with MolForge

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Related Compounds

(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
(3aR,5S,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylic acid
CID 12790130
(3aR,5S,6S,6aR)-2,2-dimethyl-6-(methylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 157277902
2-hydroxy-1-[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-one
CID 91179854
(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 131040038
2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetic acid
CID 3146275
3-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]propanoic acid
CID 3148339
3-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoic acid
CID 2129839
phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11863747
2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid
CID 51420869

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid?
The IUPAC name of (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid (CID 51062769) is (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid.
What is the SMILES notation for (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid?
The canonical SMILES for (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid is CC1(C)O[C@H]2O[C@H](C(=O)O)[C@@H]3OC(C)(C)OC3[C@H]2O1.
What is the InChIKey of (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid?
The InChIKey is HDDAMQVWECBJLO-XCPSKCKOSA-N. The full InChI is InChI=1S/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)/t5-,6?,7+,8-,10-/m1/s1.
What are the key properties of (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid?
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-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 (2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid is sourced from PubChem (CID 51062769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).