(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

C18H20O3 — CID 53343688

IUPAC(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
SMILESC=C(C)C#CC1=CC(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)C1(OC)OC
InChIInChI=1S/C18H20O3/c1-11(2)5-8-14-10-15(19)16-12-6-7-13(9-12)17(16)18(14,20-3)21-4/h6-7,10,12-13,16-17H,1,9H2,2-4H3/t12-,13+,16+,17+/m0/s1
InChIKeyGSYGKUQDGRUZAG-NSNWQYSKSA-N
MW284.36 g/mol
LogP2.50
Rot. Bonds2

About (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

(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 (PubChem CID 53343688) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53343688
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(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
SMILESC=C(C)C#CC1=CC(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)C1(OC)OC
InChIInChI=1S/C18H20O3/c1-11(2)5-8-14-10-15(19)16-12-6-7-13(9-12)17(16)18(14,20-3)21-4/h6-7,10,12-13,16-17H,1,9H2,2-4H3/t12-,13+,16+,17+/m0/s1
InChIKeyGSYGKUQDGRUZAG-NSNWQYSKSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.50
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,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 53342925
(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10262902
(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)-6,6-dimethoxy-5-(3-methylbut-3-en-1-ynyl)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C#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)-6,6-dimethoxy-5-(3-methylbut-3-en-1-ynyl)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is GSYGKUQDGRUZAG-NSNWQYSKSA-N. The full InChI is InChI=1S/C18H20O3/c1-11(2)5-8-14-10-15(19)16-12-6-7-13(9-12)17(16)18(14,20-3)21-4/h6-7,10,12-13,16-17H,1,9H2,2-4H3/t12-,13+,16+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 284.36 g/mol, XLogP of 2.50, 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)-6,6-dimethoxy-5-(3-methylbut-3-en-1-ynyl)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 53343688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).