(3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid

C11H16O4 — CID 13072737

IUPAC(3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid
SMILESCO[C@@H]1CC[C@H](C(=O)O)[C@@H]2CCC(=O)[C@H]21
InChIInChI=1S/C11H16O4/c1-15-9-5-3-7(11(13)14)6-2-4-8(12)10(6)9/h6-7,9-10H,2-5H2,1H3,(H,13,14)/t6-,7-,9+,10-/m0/s1
InChIKeyCEXULBCQYFWCEU-MFDQJXRNSA-N
MW212.24 g/mol
LogP1.09
Rot. Bonds2

About (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid

(3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid (PubChem CID 13072737) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid
PubChem CID13072737
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid
SMILESCO[C@@H]1CC[C@H](C(=O)O)[C@@H]2CCC(=O)[C@H]21
InChIInChI=1S/C11H16O4/c1-15-9-5-3-7(11(13)14)6-2-4-8(12)10(6)9/h6-7,9-10H,2-5H2,1H3,(H,13,14)/t6-,7-,9+,10-/m0/s1
InChIKeyCEXULBCQYFWCEU-MFDQJXRNSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid?
The IUPAC name of (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid (CID 13072737) is (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid?
The canonical SMILES for (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid is CO[C@@H]1CC[C@H](C(=O)O)[C@@H]2CCC(=O)[C@H]21.
What is the InChIKey of (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid?
The InChIKey is CEXULBCQYFWCEU-MFDQJXRNSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-9-5-3-7(11(13)14)6-2-4-8(12)10(6)9/h6-7,9-10H,2-5H2,1H3,(H,13,14)/t6-,7-,9+,10-/m0/s1.
What are the key properties of (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid?
(3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aR)-7-methoxy-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-4-carboxylic acid is sourced from PubChem (CID 13072737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).