7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C21H30O4 — CID 123623973

IUPAC7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCCC1(C)C(O)CC2(CC=C(C)C)C(=O)CC(=O)C1C2=O
InChIInChI=1S/C21H30O4/c1-13(2)7-6-9-20(5)17(24)12-21(10-8-14(3)4)16(23)11-15(22)18(20)19(21)25/h7-8,17-18,24H,6,9-12H2,1-5H3
InChIKeyMIGOUSZVISAMFT-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.57
Rot. Bonds5

About 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 123623973) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID123623973
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCCC1(C)C(O)CC2(CC=C(C)C)C(=O)CC(=O)C1C2=O
InChIInChI=1S/C21H30O4/c1-13(2)7-6-9-20(5)17(24)12-21(10-8-14(3)4)16(23)11-15(22)18(20)19(21)25/h7-8,17-18,24H,6,9-12H2,1-5H3
InChIKeyMIGOUSZVISAMFT-UHFFFAOYSA-N
XLogP3.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione
CID 24809232
(1R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102524374
(1S,5R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162866652
(1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
CID 71499430
(1S,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
CID 102298548
(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 71499450
(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 102129926
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
(1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 171355596
(5R,6R,7R)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123775681
ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate
CID 101461629
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 123623973) is 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCCC1(C)C(O)CC2(CC=C(C)C)C(=O)CC(=O)C1C2=O.
What is the InChIKey of 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is MIGOUSZVISAMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(2)7-6-9-20(5)17(24)12-21(10-8-14(3)4)16(23)11-15(22)18(20)19(21)25/h7-8,17-18,24H,6,9-12H2,1-5H3.
What are the key properties of 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 346.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 123623973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).