(3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one

C20H28O5 — CID 154812590

IUPAC(3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one
SMILESCC1=CC(O)C(/C=C(\C)CC/C=C2/CCC(C(C)(C)O)OC2=O)C1=O
InChIInChI=1S/C20H28O5/c1-12(10-15-16(21)11-13(2)18(15)22)6-5-7-14-8-9-17(20(3,4)24)25-19(14)23/h7,10-11,15-17,21,24H,5-6,8-9H2,1-4H3/b12-10+,14-7-
InChIKeyIHDNCMDRDAONNT-KEXFQHAZSA-N
MW348.44 g/mol
LogP2.62
Rot. Bonds5

About (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one

(3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one (PubChem CID 154812590) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one
PubChem CID154812590
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one
SMILESCC1=CC(O)C(/C=C(\C)CC/C=C2/CCC(C(C)(C)O)OC2=O)C1=O
InChIInChI=1S/C20H28O5/c1-12(10-15-16(21)11-13(2)18(15)22)6-5-7-14-8-9-17(20(3,4)24)25-19(14)23/h7,10-11,15-17,21,24H,5-6,8-9H2,1-4H3/b12-10+,14-7-
InChIKeyIHDNCMDRDAONNT-KEXFQHAZSA-N
XLogP2.62
TPSA83.83 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 ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one?
The IUPAC name of (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one (CID 154812590) is (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one.
What is the SMILES notation for (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one?
The canonical SMILES for (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one is CC1=CC(O)C(/C=C(\C)CC/C=C2/CCC(C(C)(C)O)OC2=O)C1=O.
What is the InChIKey of (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one?
The InChIKey is IHDNCMDRDAONNT-KEXFQHAZSA-N. The full InChI is InChI=1S/C20H28O5/c1-12(10-15-16(21)11-13(2)18(15)22)6-5-7-14-8-9-17(20(3,4)24)25-19(14)23/h7,10-11,15-17,21,24H,5-6,8-9H2,1-4H3/b12-10+,14-7-.
What are the key properties of (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one?
(3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one has a molecular weight of 348.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-5-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-4-methylpent-4-enylidene]-6-(2-hydroxypropan-2-yl)oxan-2-one is sourced from PubChem (CID 154812590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).