3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C52H60Cl2O6 — CID 158306408

IUPAC3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccc(OCc4ccc(Cl)cc4)c(OCc4ccc(Cl)cc4)c3)C1=O)C2=O
InChIInChI=1S/C52H60Cl2O6/c1-32(2)11-17-39(35(7)8)28-51-29-40(19-12-33(3)4)50(9,10)52(49(51)58,26-25-34(5)6)48(57)45(47(51)56)46(55)38-18-24-43(59-30-36-13-20-41(53)21-14-36)44(27-38)60-31-37-15-22-42(54)23-16-37/h11-16,18,20-25,27,39-40,55H,7,17,19,26,28-31H2,1-6,8-10H3
InChIKeyVXLGKJLTDSRXEP-UHFFFAOYSA-N
MW851.95 g/mol
LogP13.81
Rot. Bonds16

About 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 158306408) has the molecular formula C52H60Cl2O6 and a molecular weight of 851.95 g/mol. Its IUPAC name is 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID158306408
Molecular FormulaC52H60Cl2O6
Molecular Weight851.95 g/mol
Exact Mass850.38
IUPAC Name3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccc(OCc4ccc(Cl)cc4)c(OCc4ccc(Cl)cc4)c3)C1=O)C2=O
InChIInChI=1S/C52H60Cl2O6/c1-32(2)11-17-39(35(7)8)28-51-29-40(19-12-33(3)4)50(9,10)52(49(51)58,26-25-34(5)6)48(57)45(47(51)56)46(55)38-18-24-43(59-30-36-13-20-41(53)21-14-36)44(27-38)60-31-37-15-22-42(54)23-16-37/h11-16,18,20-25,27,39-40,55H,7,17,19,26,28-31H2,1-6,8-10H3
InChIKeyVXLGKJLTDSRXEP-UHFFFAOYSA-N
XLogP13.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.95
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione with MolForge

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Related Compounds

(1R,3Z,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
CID 177408078
(1R,5S,7R)-3-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
CID 123956601
(1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 71740587
(1S,5R,7R)-3-benzoyl-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91898908
(1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 132598259
(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
1-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 65125936
4-[(4-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 27678333
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-(2-oxopropyl)benzamide
CID 158622602
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2884797
4-[(4-chlorophenyl)methoxy]-3-ethoxybenzohydrazide
CID 91679833
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600090

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 158306408) is 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccc(OCc4ccc(Cl)cc4)c(OCc4ccc(Cl)cc4)c3)C1=O)C2=O.
What is the InChIKey of 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is VXLGKJLTDSRXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60Cl2O6/c1-32(2)11-17-39(35(7)8)28-51-29-40(19-12-33(3)4)50(9,10)52(49(51)58,26-25-34(5)6)48(57)45(47(51)56)46(55)38-18-24-43(59-30-36-13-20-41(53)21-14-36)44(27-38)60-31-37-15-22-42(54)23-16-37/h11-16,18,20-25,27,39-40,55H,7,17,19,26,28-31H2,1-6,8-10H3.
What are the key properties of 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 851.95 g/mol, XLogP of 13.81, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 158306408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).