4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

C20H28O5 — CID 135026417

IUPAC4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESCC(C)=CCC12CC(C(C)(C)O)C(C(=O)C(C(=O)C(C)C)=C1O)C2=O
InChIInChI=1S/C20H28O5/c1-10(2)7-8-20-9-12(19(5,6)25)13(17(20)23)16(22)14(18(20)24)15(21)11(3)4/h7,11-13,24-25H,8-9H2,1-6H3
InChIKeyGVQYZJGGAJZQNU-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.93
Rot. Bonds5

About 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (PubChem CID 135026417) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.

Molecular Properties

Compound Name4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
PubChem CID135026417
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESCC(C)=CCC12CC(C(C)(C)O)C(C(=O)C(C(=O)C(C)C)=C1O)C2=O
InChIInChI=1S/C20H28O5/c1-10(2)7-8-20-9-12(19(5,6)25)13(17(20)23)16(22)14(18(20)24)15(21)11(3)4/h7,11-13,24-25H,8-9H2,1-6H3
InChIKeyGVQYZJGGAJZQNU-UHFFFAOYSA-N
XLogP2.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The IUPAC name of 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (CID 135026417) is 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.
What is the SMILES notation for 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The canonical SMILES for 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is CC(C)=CCC12CC(C(C)(C)O)C(C(=O)C(C(=O)C(C)C)=C1O)C2=O.
What is the InChIKey of 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The InChIKey is GVQYZJGGAJZQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-10(2)7-8-20-9-12(19(5,6)25)13(17(20)23)16(22)14(18(20)24)15(21)11(3)4/h7,11-13,24-25H,8-9H2,1-6H3.
What are the key properties of 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione has a molecular weight of 348.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is sourced from PubChem (CID 135026417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).