9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one

C30H44O4 — CID 70299414

IUPAC9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one
SMILESCOC1=C(C(=O)C(C)C)C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(CCC=C(C)C)C1=C2O
InChIInChI=1S/C30H44O4/c1-18(2)11-10-12-23-22(14-13-19(3)4)17-30(16-15-20(5)6)28(32)24(23)27(34-9)25(29(30)33)26(31)21(7)8/h11,13,15,21-23,32H,10,12,14,16-17H2,1-9H3
InChIKeyGXERFFIQZLIATO-UHFFFAOYSA-N
MW468.68 g/mol
LogP7.59
Rot. Bonds10

About 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one

9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one (PubChem CID 70299414) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one.

Molecular Properties

Compound Name9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one
PubChem CID70299414
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one
SMILESCOC1=C(C(=O)C(C)C)C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(CCC=C(C)C)C1=C2O
InChIInChI=1S/C30H44O4/c1-18(2)11-10-12-23-22(14-13-19(3)4)17-30(16-15-20(5)6)28(32)24(23)27(34-9)25(29(30)33)26(31)21(7)8/h11,13,15,21-23,32H,10,12,14,16-17H2,1-9H3
InChIKeyGXERFFIQZLIATO-UHFFFAOYSA-N
XLogP7.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one with MolForge

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Related Compounds

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CID 68051
Colupulone
CID 373677
Adlupulone
CID 9909740
Hyperguinone B
CID 10337575
Lupulone A
CID 11223675
5-Hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate
CID 25202387
Mahureone D
CID 54708912
(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
3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 155546981
3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 155557644
Papuaforin C
CID 10993623
Papuaforin E
CID 11027256

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The IUPAC name of 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one (CID 70299414) is 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one.
What is the SMILES notation for 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The canonical SMILES for 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one is COC1=C(C(=O)C(C)C)C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(CCC=C(C)C)C1=C2O.
What is the InChIKey of 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The InChIKey is GXERFFIQZLIATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(2)11-10-12-23-22(14-13-19(3)4)17-30(16-15-20(5)6)28(32)24(23)27(34-9)25(29(30)33)26(31)21(7)8/h11,13,15,21-23,32H,10,12,14,16-17H2,1-9H3.
What are the key properties of 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one?
9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one has a molecular weight of 468.68 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one is sourced from PubChem (CID 70299414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).