3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione

C27H32O6 — CID 72763153

IUPAC3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione
SMILESC=C(C)C1CC2(CC=C(C)C)CC(=O)C(C(=O)C(=C(O)c3ccc(O)c(O)c3)C2=O)C1(C)C
InChIInChI=1S/C27H32O6/c1-14(2)9-10-27-12-17(15(3)4)26(5,6)22(20(30)13-27)24(32)21(25(27)33)23(31)16-7-8-18(28)19(29)11-16/h7-9,11,17,22,28-29,31H,3,10,12-13H2,1-2,4-6H3
InChIKeyHQGFSELXWVEXPM-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.06
Rot. Bonds4

About 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione

3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione (PubChem CID 72763153) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione
PubChem CID72763153
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione
SMILESC=C(C)C1CC2(CC=C(C)C)CC(=O)C(C(=O)C(=C(O)c3ccc(O)c(O)c3)C2=O)C1(C)C
InChIInChI=1S/C27H32O6/c1-14(2)9-10-27-12-17(15(3)4)26(5,6)22(20(30)13-27)24(32)21(25(27)33)23(31)16-7-8-18(28)19(29)11-16/h7-9,11,17,22,28-29,31H,3,10,12-13H2,1-2,4-6H3
InChIKeyHQGFSELXWVEXPM-UHFFFAOYSA-N
XLogP5.06
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione (CID 72763153) is 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione is C=C(C)C1CC2(CC=C(C)C)CC(=O)C(C(=O)C(=C(O)c3ccc(O)c(O)c3)C2=O)C1(C)C.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione?
The InChIKey is HQGFSELXWVEXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-14(2)9-10-27-12-17(15(3)4)26(5,6)22(20(30)13-27)24(32)21(25(27)33)23(31)16-7-8-18(28)19(29)11-16/h7-9,11,17,22,28-29,31H,3,10,12-13H2,1-2,4-6H3.
What are the key properties of 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione?
3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione has a molecular weight of 452.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione is sourced from PubChem (CID 72763153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).