3-[[3,4-bis[(3-nitrophenyl)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

C52H60N2O10 — CID 158726508

IUPAC3-[[3,4-bis[(3-nitrophenyl)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(OCc4cccc([N+](=O)[O-])c4)c(OCc4cccc([N+](=O)[O-])c4)c3)C1=O)C2=O
InChIInChI=1S/C52H60N2O10/c1-32(2)17-19-39(35(7)8)28-51-29-40(21-18-33(3)4)50(9,10)52(49(51)58,24-23-34(5)6)48(57)45(47(51)56)46(55)38-20-22-43(63-30-36-13-11-15-41(25-36)53(59)60)44(27-38)64-31-37-14-12-16-42(26-37)54(61)62/h11-18,20,22-23,25-27,39-40,55H,7,19,21,24,28-31H2,1-6,8-10H3
InChIKeyBXRCOUZEPPIPQQ-UHFFFAOYSA-N
MW873.06 g/mol
LogP12.32
Rot. Bonds18

About 3-[[3,4-bis[(3-nitrophenyl)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[(3-nitrophenyl)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 158726508) has the molecular formula C52H60N2O10 and a molecular weight of 873.06 g/mol. Its IUPAC name is 3-[[3,4-bis[(3-nitrophenyl)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[(3-nitrophenyl)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 CID158726508
Molecular FormulaC52H60N2O10
Molecular Weight873.06 g/mol
Exact Mass872.42
IUPAC Name3-[[3,4-bis[(3-nitrophenyl)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(OCc4cccc([N+](=O)[O-])c4)c(OCc4cccc([N+](=O)[O-])c4)c3)C1=O)C2=O
InChIInChI=1S/C52H60N2O10/c1-32(2)17-19-39(35(7)8)28-51-29-40(21-18-33(3)4)50(9,10)52(49(51)58,24-23-34(5)6)48(57)45(47(51)56)46(55)38-20-22-43(63-30-36-13-11-15-41(25-36)53(59)60)44(27-38)64-31-37-14-12-16-42(26-37)54(61)62/h11-18,20,22-23,25-27,39-40,55H,7,19,21,24,28-31H2,1-6,8-10H3
InChIKeyBXRCOUZEPPIPQQ-UHFFFAOYSA-N
XLogP12.32
TPSA176.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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[(3-nitrophenyl)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

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
(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
(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 163047352
(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
(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-5-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione
CID 159990538
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
(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
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
[2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate
CID 155536459
6-methyl-3-[(3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
CID 78929256
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
(1R)-1-[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 63364333

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-bis[(3-nitrophenyl)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[(3-nitrophenyl)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 158726508) is 3-[[3,4-bis[(3-nitrophenyl)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[(3-nitrophenyl)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[(3-nitrophenyl)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(OCc4cccc([N+](=O)[O-])c4)c(OCc4cccc([N+](=O)[O-])c4)c3)C1=O)C2=O.
What is the InChIKey of 3-[[3,4-bis[(3-nitrophenyl)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 BXRCOUZEPPIPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2O10/c1-32(2)17-19-39(35(7)8)28-51-29-40(21-18-33(3)4)50(9,10)52(49(51)58,24-23-34(5)6)48(57)45(47(51)56)46(55)38-20-22-43(63-30-36-13-11-15-41(25-36)53(59)60)44(27-38)64-31-37-14-12-16-42(26-37)54(61)62/h11-18,20,22-23,25-27,39-40,55H,7,19,21,24,28-31H2,1-6,8-10H3.
What are the key properties of 3-[[3,4-bis[(3-nitrophenyl)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[(3-nitrophenyl)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 873.06 g/mol, XLogP of 12.32, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-bis[(3-nitrophenyl)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 158726508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).