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

C21H28O3 — CID 135061409

IUPAC(5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCCC1(C)C(CC=C)CC2(CC=C)C(=O)C=C(OC)[C@@H]1C2=O
InChIInChI=1S/C21H28O3/c1-6-9-12-20(4)15(10-7-2)14-21(11-8-3)17(22)13-16(24-5)18(20)19(21)23/h6-8,13,15,18H,1-3,9-12,14H2,4-5H3/t15?,18-,20?,21?/m1/s1
InChIKeyLNYOQTJWXPPUEC-BKVIATBMSA-N
MW328.45 g/mol
LogP4.42
Rot. Bonds8

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

(5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 135061409) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID135061409
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCCC1(C)C(CC=C)CC2(CC=C)C(=O)C=C(OC)[C@@H]1C2=O
InChIInChI=1S/C21H28O3/c1-6-9-12-20(4)15(10-7-2)14-21(11-8-3)17(22)13-16(24-5)18(20)19(21)23/h6-8,13,15,18H,1-3,9-12,14H2,4-5H3/t15?,18-,20?,21?/m1/s1
InChIKeyLNYOQTJWXPPUEC-BKVIATBMSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.42
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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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)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 135061409) is (5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is C=CCCC1(C)C(CC=C)CC2(CC=C)C(=O)C=C(OC)[C@@H]1C2=O.
What is the InChIKey of (5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is LNYOQTJWXPPUEC-BKVIATBMSA-N. The full InChI is InChI=1S/C21H28O3/c1-6-9-12-20(4)15(10-7-2)14-21(11-8-3)17(22)13-16(24-5)18(20)19(21)23/h6-8,13,15,18H,1-3,9-12,14H2,4-5H3/t15?,18-,20?,21?/m1/s1.
What are the key properties of (5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 328.45 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-but-3-enyl-4-methoxy-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 135061409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).