(1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C17H24O3 — CID 138981963

IUPAC(1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@H]2C(=O)[C@@H]1CC(CC=C(C)C)C2(C)C
InChIInChI=1S/C17H24O3/c1-10(2)6-7-11-8-12-14(20-5)9-13(18)15(16(12)19)17(11,3)4/h6,9,11-12,15H,7-8H2,1-5H3/t11?,12-,15+/m1/s1
InChIKeyURLUTIXDWHFZRB-ZCADOIRISA-N
MW276.38 g/mol
LogP3.30
Rot. Bonds3

About (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 138981963) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID138981963
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@H]2C(=O)[C@@H]1CC(CC=C(C)C)C2(C)C
InChIInChI=1S/C17H24O3/c1-10(2)6-7-11-8-12-14(20-5)9-13(18)15(16(12)19)17(11,3)4/h6,9,11-12,15H,7-8H2,1-5H3/t11?,12-,15+/m1/s1
InChIKeyURLUTIXDWHFZRB-ZCADOIRISA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 138981963) is (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is COC1=CC(=O)[C@H]2C(=O)[C@@H]1CC(CC=C(C)C)C2(C)C.
What is the InChIKey of (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is URLUTIXDWHFZRB-ZCADOIRISA-N. The full InChI is InChI=1S/C17H24O3/c1-10(2)6-7-11-8-12-14(20-5)9-13(18)15(16(12)19)17(11,3)4/h6,9,11-12,15H,7-8H2,1-5H3/t11?,12-,15+/m1/s1.
What are the key properties of (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 276.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 138981963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).