(2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene

C13H14O — CID 155929681

IUPAC(2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC#CCO[C@H]1C=C[C@H]2C3C=CC(C3)[C@@H]12
InChIInChI=1S/C13H14O/c1-2-7-14-12-6-5-11-9-3-4-10(8-9)13(11)12/h1,3-6,9-13H,7-8H2/t9?,10?,11-,12-,13+/m0/s1
InChIKeyIYVGGBDRAMOOML-KAKVVRBNSA-N
MW186.25 g/mol
LogP2.01
Rot. Bonds2

About (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene

(2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 155929681) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID155929681
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC#CCO[C@H]1C=C[C@H]2C3C=CC(C3)[C@@H]12
InChIInChI=1S/C13H14O/c1-2-7-14-12-6-5-11-9-3-4-10(8-9)13(11)12/h1,3-6,9-13H,7-8H2/t9?,10?,11-,12-,13+/m0/s1
InChIKeyIYVGGBDRAMOOML-KAKVVRBNSA-N
XLogP2.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene (CID 155929681) is (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene is C#CCO[C@H]1C=C[C@H]2C3C=CC(C3)[C@@H]12.
What is the InChIKey of (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is IYVGGBDRAMOOML-KAKVVRBNSA-N. The full InChI is InChI=1S/C13H14O/c1-2-7-14-12-6-5-11-9-3-4-10(8-9)13(11)12/h1,3-6,9-13H,7-8H2/t9?,10?,11-,12-,13+/m0/s1.
What are the key properties of (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene?
(2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 186.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-5-prop-2-ynoxytricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 155929681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).