(1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol

C12H18O2 — CID 101006127

IUPAC(1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol
SMILESOCCC#CC[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2
InChIInChI=1S/C12H18O2/c13-7-3-1-2-4-10-9-5-6-11(10)12(14)8-9/h9-14H,3-8H2/t9-,10+,11-,12-/m0/s1
InChIKeyDRJGUMMAMZCIQL-USZNOCQGSA-N
MW194.27 g/mol
LogP1.17
Rot. Bonds2

About (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol

(1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 101006127) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID101006127
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol
SMILESOCCC#CC[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2
InChIInChI=1S/C12H18O2/c13-7-3-1-2-4-10-9-5-6-11(10)12(14)8-9/h9-14H,3-8H2/t9-,10+,11-,12-/m0/s1
InChIKeyDRJGUMMAMZCIQL-USZNOCQGSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
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 (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol (CID 101006127) is (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol is OCCC#CC[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2.
What is the InChIKey of (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is DRJGUMMAMZCIQL-USZNOCQGSA-N. The full InChI is InChI=1S/C12H18O2/c13-7-3-1-2-4-10-9-5-6-11(10)12(14)8-9/h9-14H,3-8H2/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol?
(1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 194.27 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7R)-7-(5-hydroxypent-2-ynyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 101006127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).