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

C11H14O2 — CID 25112089

IUPAC(1R,2R,5S,6R,7S)-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+/m1/s1
InChIKeyLVSMHZBDOSPSNM-BEBVASNESA-N
MW178.23 g/mol
LogP1.01
Rot. Bonds1

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

(1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 25112089) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID25112089
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1R,2R,5S,6R,7S)-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+/m1/s1
InChIKeyLVSMHZBDOSPSNM-BEBVASNESA-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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Related Compounds

Phomalairdenone D
CID 139585417
1-Bicyclo[2.2.1]hept-5-en-2-yl-2-hydroxyethanone
CID 362194
7-(Hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 363383
(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
CID 10921361
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 101216580
(1R,2R,6R,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 134899827
(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 134899924
1-Bicyclo[2.2.1]hept-5-EN-2-YL-4-hydroxybutan-2-one
CID 44150704
5-Hydroxy-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 279284
(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10442049
(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276484

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 25112089) is (1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2R,5S,6R,7S)-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 (1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is LVSMHZBDOSPSNM-BEBVASNESA-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+/m1/s1.
What are the key properties of (1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2R,5S,6R,7S)-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 (1R,2R,5S,6R,7S)-5-(hydroxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 25112089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).