1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione

C17H23NO4 — CID 163511967

IUPAC1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1=CCC(O)C(CC2CC=C(O)CC2)C1
InChIInChI=1S/C17H23NO4/c19-14-4-1-11(2-5-14)9-12-10-13(3-6-15(12)20)18-16(21)7-8-17(18)22/h3-4,11-12,15,19-20H,1-2,5-10H2
InChIKeyDDLKEZATTJEESD-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.42
Rot. Bonds3

About 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione

1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione (PubChem CID 163511967) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione
PubChem CID163511967
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1=CCC(O)C(CC2CC=C(O)CC2)C1
InChIInChI=1S/C17H23NO4/c19-14-4-1-11(2-5-14)9-12-10-13(3-6-15(12)20)18-16(21)7-8-17(18)22/h3-4,11-12,15,19-20H,1-2,5-10H2
InChIKeyDDLKEZATTJEESD-UHFFFAOYSA-N
XLogP2.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione (CID 163511967) is 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C1=CCC(O)C(CC2CC=C(O)CC2)C1.
What is the InChIKey of 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione?
The InChIKey is DDLKEZATTJEESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c19-14-4-1-11(2-5-14)9-12-10-13(3-6-15(12)20)18-16(21)7-8-17(18)22/h3-4,11-12,15,19-20H,1-2,5-10H2.
What are the key properties of 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione?
1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione has a molecular weight of 305.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-[(4-hydroxycyclohex-3-en-1-yl)methyl]cyclohexen-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 163511967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).