(1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol

C9H14O2 — CID 25136543

IUPAC(1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol
SMILESO[C@@H]1C[C@@H]2C=C[C@@H](C2)C[C@@H]1O
InChIInChI=1S/C9H14O2/c10-8-4-6-1-2-7(3-6)5-9(8)11/h1-2,6-11H,3-5H2/t6-,7+,8-,9+
InChIKeyJTIJGSXYMZWPHL-SPJNRGJMSA-N
MW154.21 g/mol
LogP0.69
Rot. Bonds

About (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol

(1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol (PubChem CID 25136543) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol.

Molecular Properties

Compound Name(1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol
PubChem CID25136543
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol
SMILESO[C@@H]1C[C@@H]2C=C[C@@H](C2)C[C@@H]1O
InChIInChI=1S/C9H14O2/c10-8-4-6-1-2-7(3-6)5-9(8)11/h1-2,6-11H,3-5H2/t6-,7+,8-,9+
InChIKeyJTIJGSXYMZWPHL-SPJNRGJMSA-N
XLogP0.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol?
The IUPAC name of (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol (CID 25136543) is (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol.
What is the SMILES notation for (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol?
The canonical SMILES for (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol is O[C@@H]1C[C@@H]2C=C[C@@H](C2)C[C@@H]1O.
What is the InChIKey of (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol?
The InChIKey is JTIJGSXYMZWPHL-SPJNRGJMSA-N. The full InChI is InChI=1S/C9H14O2/c10-8-4-6-1-2-7(3-6)5-9(8)11/h1-2,6-11H,3-5H2/t6-,7+,8-,9+.
What are the key properties of (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol?
(1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol has a molecular weight of 154.21 g/mol, XLogP of 0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6R)-bicyclo[4.2.1]non-7-ene-3,4-diol is sourced from PubChem (CID 25136543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).