(1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid

C11H18O3 — CID 125482695

IUPAC(1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
SMILESCCO[C@H]1CC[C@H]2[C@@H]1CC[C@H]2C(=O)O
InChIInChI=1S/C11H18O3/c1-2-14-10-6-5-7-8(10)3-4-9(7)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7-,8-,9+,10-/m0/s1
InChIKeyQURKLCVTFGXQBW-QEYWKRMJSA-N
MW198.26 g/mol
LogP1.91
Rot. Bonds3

About (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid

(1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid (PubChem CID 125482695) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
PubChem CID125482695
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
SMILESCCO[C@H]1CC[C@H]2[C@@H]1CC[C@H]2C(=O)O
InChIInChI=1S/C11H18O3/c1-2-14-10-6-5-7-8(10)3-4-9(7)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7-,8-,9+,10-/m0/s1
InChIKeyQURKLCVTFGXQBW-QEYWKRMJSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?
The IUPAC name of (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid (CID 125482695) is (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid.
What is the SMILES notation for (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?
The canonical SMILES for (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid is CCO[C@H]1CC[C@H]2[C@@H]1CC[C@H]2C(=O)O.
What is the InChIKey of (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?
The InChIKey is QURKLCVTFGXQBW-QEYWKRMJSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-14-10-6-5-7-8(10)3-4-9(7)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7-,8-,9+,10-/m0/s1.
What are the key properties of (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?
(1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,6aS)-4-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid is sourced from PubChem (CID 125482695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).