(1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid

C11H16O6 — CID 69011172

IUPAC(1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
SMILESCC1(C)OC[C@H]2O[C@@H]3C(C(=O)O)[C@@H]3[C@@H](O)[C@@H]2O1
InChIInChI=1S/C11H16O6/c1-11(2)15-3-4-8(17-11)7(12)5-6(10(13)14)9(5)16-4/h4-9,12H,3H2,1-2H3,(H,13,14)/t4-,5-,6?,7-,8-,9+/m1/s1
InChIKeyRODROGCCKSUBRA-IWQRPMHPSA-N
MW244.24 g/mol
LogP-0.40
Rot. Bonds1

About (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid

(1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid (PubChem CID 69011172) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
PubChem CID69011172
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
SMILESCC1(C)OC[C@H]2O[C@@H]3C(C(=O)O)[C@@H]3[C@@H](O)[C@@H]2O1
InChIInChI=1S/C11H16O6/c1-11(2)15-3-4-8(17-11)7(12)5-6(10(13)14)9(5)16-4/h4-9,12H,3H2,1-2H3,(H,13,14)/t4-,5-,6?,7-,8-,9+/m1/s1
InChIKeyRODROGCCKSUBRA-IWQRPMHPSA-N
XLogP-0.40
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The IUPAC name of (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid (CID 69011172) is (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid.
What is the SMILES notation for (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The canonical SMILES for (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid is CC1(C)OC[C@H]2O[C@@H]3C(C(=O)O)[C@@H]3[C@@H](O)[C@@H]2O1.
What is the InChIKey of (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
The InChIKey is RODROGCCKSUBRA-IWQRPMHPSA-N. The full InChI is InChI=1S/C11H16O6/c1-11(2)15-3-4-8(17-11)7(12)5-6(10(13)14)9(5)16-4/h4-9,12H,3H2,1-2H3,(H,13,14)/t4-,5-,6?,7-,8-,9+/m1/s1.
What are the key properties of (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid?
(1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid has a molecular weight of 244.24 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid is sourced from PubChem (CID 69011172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).