(1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

C13H16O3 — CID 139053501

IUPAC(1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESCOC1=CC(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(C)C3)[C@H]1O
InChIInChI=1S/C13H16O3/c1-13-4-3-7(6-13)10-11(13)8(14)5-9(16-2)12(10)15/h3-5,7,10-12,15H,6H2,1-2H3/t7-,10-,11-,12+,13+/m1/s1
InChIKeyFNOPJIIHZRENQH-UWAPKGBVSA-N
MW220.27 g/mol
LogP1.29
Rot. Bonds1

About (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

(1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 139053501) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID139053501
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESCOC1=CC(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(C)C3)[C@H]1O
InChIInChI=1S/C13H16O3/c1-13-4-3-7(6-13)10-11(13)8(14)5-9(16-2)12(10)15/h3-5,7,10-12,15H,6H2,1-2H3/t7-,10-,11-,12+,13+/m1/s1
InChIKeyFNOPJIIHZRENQH-UWAPKGBVSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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CID 132500220
(1R,2S,6S,7R,8S)-6-hydroxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 11137652
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,2R,6S,7S,8R)-6-hydroxy-5-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10583829
(1R,2S,6R,7R,8S)-6-hydroxy-4-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10607704
(1R,2S,6S,7R,8S)-6-hydroxy-2,4-dimethyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10608260
6-Hydroxy-4-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 85204103
(1R,2R,6S,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 101633273
(1R,2S,6R,7R,8S)-6-hydroxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 130971234
(1S,2R,6S,7S,8R)-6-hydroxy-4-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 130992161
7-Hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-10-one
CID 162814848

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 139053501) is (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is COC1=CC(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(C)C3)[C@H]1O.
What is the InChIKey of (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is FNOPJIIHZRENQH-UWAPKGBVSA-N. The full InChI is InChI=1S/C13H16O3/c1-13-4-3-7(6-13)10-11(13)8(14)5-9(16-2)12(10)15/h3-5,7,10-12,15H,6H2,1-2H3/t7-,10-,11-,12+,13+/m1/s1.
What are the key properties of (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8S)-6-hydroxy-5-methoxy-1-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 139053501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).