(1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

C17H18O3 — CID 53342925

IUPAC(1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESC=CC#CC1=CC(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)C1(OC)OC
InChIInChI=1S/C17H18O3/c1-4-5-6-13-10-14(18)15-11-7-8-12(9-11)16(15)17(13,19-2)20-3/h4,7-8,10-12,15-16H,1,9H2,2-3H3/t11-,12+,15+,16+/m0/s1
InChIKeyAOBVVWMGVSJMNE-UAXWRAGISA-N
MW270.33 g/mol
LogP2.11
Rot. Bonds2

About (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

(1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 53342925) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID53342925
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESC=CC#CC1=CC(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)C1(OC)OC
InChIInChI=1S/C17H18O3/c1-4-5-6-13-10-14(18)15-11-7-8-12(9-11)16(15)17(13,19-2)20-3/h4,7-8,10-12,15-16H,1,9H2,2-3H3/t11-,12+,15+,16+/m0/s1
InChIKeyAOBVVWMGVSJMNE-UAXWRAGISA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 154720340
(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10262902
(1R,2S,7R,8S)-6,6-dimethoxy-5-(3-methylbut-3-en-1-ynyl)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 53343688
(1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 101369739

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 53342925) is (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is C=CC#CC1=CC(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)C1(OC)OC.
What is the InChIKey of (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is AOBVVWMGVSJMNE-UAXWRAGISA-N. The full InChI is InChI=1S/C17H18O3/c1-4-5-6-13-10-14(18)15-11-7-8-12(9-11)16(15)17(13,19-2)20-3/h4,7-8,10-12,15-16H,1,9H2,2-3H3/t11-,12+,15+,16+/m0/s1.
What are the key properties of (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 270.33 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 53342925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).