(1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one

C13H14O2 — CID 10703287

IUPAC(1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one
SMILESO=C1C=C[C@@H]2[C@H]3C=C[C@@H](O)[C@H]4[C@@H]3C[C@@H]2[C@@H]14
InChIInChI=1S/C13H14O2/c14-10-3-1-6-7-2-4-11(15)13-9(7)5-8(6)12(10)13/h1-4,6-10,12-14H,5H2/t6-,7-,8-,9+,10-,12-,13+/m1/s1
InChIKeyXRCJYOHLUQIEPA-CYIXFBJNSA-N
MW202.25 g/mol
LogP1.17
Rot. Bonds

About (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one

(1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one (PubChem CID 10703287) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one
PubChem CID10703287
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one
SMILESO=C1C=C[C@@H]2[C@H]3C=C[C@@H](O)[C@H]4[C@@H]3C[C@@H]2[C@@H]14
InChIInChI=1S/C13H14O2/c14-10-3-1-6-7-2-4-11(15)13-9(7)5-8(6)12(10)13/h1-4,6-10,12-14H,5H2/t6-,7-,8-,9+,10-,12-,13+/m1/s1
InChIKeyXRCJYOHLUQIEPA-CYIXFBJNSA-N
XLogP1.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.17
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,3aS,4R,6R,8aR)-6-hydroxy-1,5,5,8a-tetramethyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-methanoazulen-9-one
CID 162623229
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
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
(6S)-6-hydroxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 60002878
(1S,2S,6S,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 101032936
(4Z,8S,9S)-6-hydroxy-8,9-dimethylbicyclo[5.2.1]dec-4-en-3-one
CID 130204225
methane;(1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 157642141
(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
(1S,2R,3S,6S,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-ol;tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 159189095

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one?
The IUPAC name of (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one (CID 10703287) is (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one?
The canonical SMILES for (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one is O=C1C=C[C@@H]2[C@H]3C=C[C@@H](O)[C@H]4[C@@H]3C[C@@H]2[C@@H]14.
What is the InChIKey of (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one?
The InChIKey is XRCJYOHLUQIEPA-CYIXFBJNSA-N. The full InChI is InChI=1S/C13H14O2/c14-10-3-1-6-7-2-4-11(15)13-9(7)5-8(6)12(10)13/h1-4,6-10,12-14H,5H2/t6-,7-,8-,9+,10-,12-,13+/m1/s1.
What are the key properties of (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one?
(1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one has a molecular weight of 202.25 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,9R,10S,13R)-13-hydroxytetracyclo[7.4.0.02,7.06,10]trideca-4,11-dien-3-one is sourced from PubChem (CID 10703287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).