(3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid

C10H14O4 — CID 15690526

IUPAC(3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid
SMILESC[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]2(C)C(=O)O
InChIInChI=1S/C10H14O4/c1-5-6-3-4-10(2,9(12)13)7(6)14-8(5)11/h5-7H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7+,10-/m1/s1
InChIKeyOKNGZIPJMVOSQY-NBBQQVJHSA-N
MW198.22 g/mol
LogP1.05
Rot. Bonds1

About (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid

(3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid (PubChem CID 15690526) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid
PubChem CID15690526
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid
SMILESC[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]2(C)C(=O)O
InChIInChI=1S/C10H14O4/c1-5-6-3-4-10(2,9(12)13)7(6)14-8(5)11/h5-7H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7+,10-/m1/s1
InChIKeyOKNGZIPJMVOSQY-NBBQQVJHSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid?
The IUPAC name of (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid (CID 15690526) is (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid.
What is the SMILES notation for (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid?
The canonical SMILES for (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid is C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]2(C)C(=O)O.
What is the InChIKey of (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid?
The InChIKey is OKNGZIPJMVOSQY-NBBQQVJHSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-6-3-4-10(2,9(12)13)7(6)14-8(5)11/h5-7H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7+,10-/m1/s1.
What are the key properties of (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid?
(3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid is sourced from PubChem (CID 15690526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).