3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C37H48O4 — CID 101420430

IUPAC3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)C(C=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccccc3)C1=O)C2=O
InChIInChI=1S/C37H48O4/c1-23(2)16-17-29-22-36(21-28(26(7)8)20-25(5)6)32(39)30(31(38)27-14-12-11-13-15-27)33(40)37(34(36)41,35(29,9)10)19-18-24(3)4/h11-16,18,20,28-29,38H,7,17,19,21-22H2,1-6,8-10H3
InChIKeyPFMRPZCBMXCPLO-UHFFFAOYSA-N
MW556.79 g/mol
LogP8.96
Rot. Bonds9

About 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 101420430) has the molecular formula C37H48O4 and a molecular weight of 556.79 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID101420430
Molecular FormulaC37H48O4
Molecular Weight556.79 g/mol
Exact Mass556.36
IUPAC Name3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESC=C(C)C(C=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccccc3)C1=O)C2=O
InChIInChI=1S/C37H48O4/c1-23(2)16-17-29-22-36(21-28(26(7)8)20-25(5)6)32(39)30(31(38)27-14-12-11-13-15-27)33(40)37(34(36)41,35(29,9)10)19-18-24(3)4/h11-16,18,20,28-29,38H,7,17,19,21-22H2,1-6,8-10H3
InChIKeyPFMRPZCBMXCPLO-UHFFFAOYSA-N
XLogP8.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 58.96
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 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 101420430) is 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is C=C(C)C(C=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccccc3)C1=O)C2=O.
What is the InChIKey of 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is PFMRPZCBMXCPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O4/c1-23(2)16-17-29-22-36(21-28(26(7)8)20-25(5)6)32(39)30(31(38)27-14-12-11-13-15-27)33(40)37(34(36)41,35(29,9)10)19-18-24(3)4/h11-16,18,20,28-29,38H,7,17,19,21-22H2,1-6,8-10H3.
What are the key properties of 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 556.79 g/mol, XLogP of 8.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(4-methyl-2-prop-1-en-2-ylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 101420430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).