(5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C18H24O3 — CID 135061410

IUPAC(5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCC1CC2(CC=C)C(=O)C=C(OC)[C@H](C2=O)C1(C)C
InChIInChI=1S/C18H24O3/c1-6-8-12-11-18(9-7-2)14(19)10-13(21-5)15(16(18)20)17(12,3)4/h6-7,10,12,15H,1-2,8-9,11H2,3-5H3/t12?,15-,18?/m1/s1
InChIKeyJRJQCPAMSJTRQL-HBSPSFQMSA-N
MW288.39 g/mol
LogP3.47
Rot. Bonds5

About (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 135061410) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID135061410
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCC1CC2(CC=C)C(=O)C=C(OC)[C@H](C2=O)C1(C)C
InChIInChI=1S/C18H24O3/c1-6-8-12-11-18(9-7-2)14(19)10-13(21-5)15(16(18)20)17(12,3)4/h6-7,10,12,15H,1-2,8-9,11H2,3-5H3/t12?,15-,18?/m1/s1
InChIKeyJRJQCPAMSJTRQL-HBSPSFQMSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.47
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'}

Analyze (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione with MolForge

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Related Compounds

Garcicowin A
CID 46184316
(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
(1R,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 11763359
Hyperforin Li
CID 44427223
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
Hyperforin Acetate
CID 44559683
(1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 171342253
Secohyperforin
CID 101442297
(1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163010721
Adhyperfirin
CID 122386384
(1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 44559686
(1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 171355544

Frequently Asked Questions

What is the IUPAC name of (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 135061410) is (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is C=CCC1CC2(CC=C)C(=O)C=C(OC)[C@H](C2=O)C1(C)C.
What is the InChIKey of (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is JRJQCPAMSJTRQL-HBSPSFQMSA-N. The full InChI is InChI=1S/C18H24O3/c1-6-8-12-11-18(9-7-2)14(19)10-13(21-5)15(16(18)20)17(12,3)4/h6-7,10,12,15H,1-2,8-9,11H2,3-5H3/t12?,15-,18?/m1/s1.
What are the key properties of (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 288.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-methoxy-6,6-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 135061410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).