(1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C33H42O4 — CID 100956099

IUPAC(1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccccc3)C(=O)[C@@](CC=C(C)C)(C2=O)C1(C)C
InChIInChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,34H,15,18-20H2,1-8H3/t25-,32-,33+/m1/s1
InChIKeyKLFBRRJTELLZLW-BJEYHHSBSA-N
MW502.70 g/mol
LogP7.76
Rot. Bonds7

About (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 100956099) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID100956099
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name(1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccccc3)C(=O)[C@@](CC=C(C)C)(C2=O)C1(C)C
InChIInChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,34H,15,18-20H2,1-8H3/t25-,32-,33+/m1/s1
InChIKeyKLFBRRJTELLZLW-BJEYHHSBSA-N
XLogP7.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 100956099) is (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccccc3)C(=O)[C@@](CC=C(C)C)(C2=O)C1(C)C.
What is the InChIKey of (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is KLFBRRJTELLZLW-BJEYHHSBSA-N. The full InChI is InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,34H,15,18-20H2,1-8H3/t25-,32-,33+/m1/s1.
What are the key properties of (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 502.70 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 100956099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).