(1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one

C11H14O2 — CID 90687523

IUPAC(1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1C[C@H](CO)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H14O2/c12-5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-2,6-8,10-12H,3-5H2/t6-,7+,8+,10+,11-/m0/s1
InChIKeyLVSMHZBDOSPSNM-AIYFCXAUSA-N
MW178.23 g/mol
LogP1.01
Rot. Bonds1

About (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 90687523) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID90687523
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1C[C@H](CO)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H14O2/c12-5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-2,6-8,10-12H,3-5H2/t6-,7+,8+,10+,11-/m0/s1
InChIKeyLVSMHZBDOSPSNM-AIYFCXAUSA-N
XLogP1.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
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,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 90687523) is (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one is O=C1C[C@H](CO)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is LVSMHZBDOSPSNM-AIYFCXAUSA-N. The full InChI is InChI=1S/C11H14O2/c12-5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-2,6-8,10-12H,3-5H2/t6-,7+,8+,10+,11-/m0/s1.
What are the key properties of (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 178.23 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 90687523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).