(1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C20H22O2 — CID 159189094

IUPAC(1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.O[C@H]1C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C10H12O.C10H10O/c2*11-9-4-3-8-6-1-2-7(5-6)10(8)9/h1-4,6-11H,5H2;1-4,6-8,10H,5H2/t6-,7+,8-,9-,10+;6-,7+,8-,10+/m00/s1
InChIKeyKNVYQIWTURFUBE-BQAJZMTGSA-N
MW294.39 g/mol
LogP2.92
Rot. Bonds

About (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 159189094) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID159189094
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.O[C@H]1C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C10H12O.C10H10O/c2*11-9-4-3-8-6-1-2-7(5-6)10(8)9/h1-4,6-11H,5H2;1-4,6-8,10H,5H2/t6-,7+,8-,9-,10+;6-,7+,8-,10+/m00/s1
InChIKeyKNVYQIWTURFUBE-BQAJZMTGSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.92
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

(1R,2S,6S,7R,8S)-6-hydroxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 11137652
(1R,2S,3R,7S,8R,9R,10R,14R)-7-hydroxy-3-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,12-dien-4-one
CID 134974040
(1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 100990300
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
1,2-Bis-[bicyclo[2.2.1]hept-5-en-2-yl]-ethan-1-on-2-ol
CID 12621061
(E)-2-(3-cyclohexyl-3-hydroxyprop-1-enyl)bicyclo[3,3,0]octan-6-one
CID 13241017
4-(Hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 15350346
6-Hydroxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 20778726
4-(3-cyclohexyl-3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 54511470
(6S)-6-hydroxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 60002878
2-[(3-Ethyl-2-bicyclo[2.2.1]hept-5-enyl)-hydroxymethyl]cyclopent-2-en-1-one
CID 69046331
(1S,2S,6S,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 101032936

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 159189094) is (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.O[C@H]1C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is KNVYQIWTURFUBE-BQAJZMTGSA-N. The full InChI is InChI=1S/C10H12O.C10H10O/c2*11-9-4-3-8-6-1-2-7(5-6)10(8)9/h1-4,6-11H,5H2;1-4,6-8,10H,5H2/t6-,7+,8-,9-,10+;6-,7+,8-,10+/m00/s1.
What are the key properties of (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 294.39 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 159189094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).