(2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid

C12H16O3 — CID 177285092

IUPAC(2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
SMILESC#CCO[C@@H]1CC2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H16O3/c1-2-6-15-10-7-9-4-3-5-12(9,8-10)11(13)14/h1,9-10H,3-8H2,(H,13,14)/t9?,10-,12-/m1/s1
InChIKeyGSLAEHHUAZZDQP-GTFYECCDSA-N
MW208.26 g/mol
LogP1.67
Rot. Bonds3

About (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid

(2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid (PubChem CID 177285092) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
PubChem CID177285092
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
SMILESC#CCO[C@@H]1CC2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H16O3/c1-2-6-15-10-7-9-4-3-5-12(9,8-10)11(13)14/h1,9-10H,3-8H2,(H,13,14)/t9?,10-,12-/m1/s1
InChIKeyGSLAEHHUAZZDQP-GTFYECCDSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid?
The IUPAC name of (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid (CID 177285092) is (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid.
What is the SMILES notation for (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid?
The canonical SMILES for (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid is C#CCO[C@@H]1CC2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid?
The InChIKey is GSLAEHHUAZZDQP-GTFYECCDSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-6-15-10-7-9-4-3-5-12(9,8-10)11(13)14/h1,9-10H,3-8H2,(H,13,14)/t9?,10-,12-/m1/s1.
What are the key properties of (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid?
(2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid is sourced from PubChem (CID 177285092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).