(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol

C18H20O2 — CID 10989279

IUPAC(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
SMILESO[C@@H]1C(Cc2ccccc2)=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H20O2/c19-15-10-14(8-11-4-2-1-3-5-11)18(20)17-13-7-6-12(9-13)16(15)17/h1-7,10,12-13,15-20H,8-9H2/t12-,13+,15+,16+,17+,18-/m1/s1
InChIKeyXCMGYMYIFIXOOY-QHZVOMMESA-N
MW268.36 g/mol
LogP2.33
Rot. Bonds2

About (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol

(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol (PubChem CID 10989279) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol.

Molecular Properties

Compound Name(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
PubChem CID10989279
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
SMILESO[C@@H]1C(Cc2ccccc2)=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H20O2/c19-15-10-14(8-11-4-2-1-3-5-11)18(20)17-13-7-6-12(9-13)16(15)17/h1-7,10,12-13,15-20H,8-9H2/t12-,13+,15+,16+,17+,18-/m1/s1
InChIKeyXCMGYMYIFIXOOY-QHZVOMMESA-N
XLogP2.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 130952422
(1S,2R,3R,6S,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 11008764
(1R,2S,3R,10R,11R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-diol
CID 100934391
2-benzylcycloprop-2-en-1-ol
CID 18539682
2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene
CID 72751281
2-phenyl-1-(3-tricyclo[3.2.1.02,4]oct-6-enyl)ethanone
CID 102493634
(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol
CID 10492545
1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone
CID 10777333
phenyl(113C)methylbenzene
CID 11194569
(1S,2R,6S,7R)-3,5-dibenzyl-3,5-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 139065758
(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806225
(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 51015582

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The IUPAC name of (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol (CID 10989279) is (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol.
What is the SMILES notation for (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The canonical SMILES for (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol is O[C@@H]1C(Cc2ccccc2)=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The InChIKey is XCMGYMYIFIXOOY-QHZVOMMESA-N. The full InChI is InChI=1S/C18H20O2/c19-15-10-14(8-11-4-2-1-3-5-11)18(20)17-13-7-6-12(9-13)16(15)17/h1-7,10,12-13,15-20H,8-9H2/t12-,13+,15+,16+,17+,18-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol has a molecular weight of 268.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol is sourced from PubChem (CID 10989279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).