(4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one

C13H20O3 — CID 53494887

IUPAC(4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one
SMILESC/C=C/CC[C@@H](O)C1=C(C)C(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C13H20O3/c1-4-5-6-7-10(14)11-8(2)12(15)9(3)13(11)16/h4-5,9-10,13-14,16H,6-7H2,1-3H3/b5-4+/t9-,10+,13+/m0/s1
InChIKeyNNFSMOMURYVYPN-MWAVDBDGSA-N
MW224.30 g/mol
LogP1.60
Rot. Bonds4

About (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one

(4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one (PubChem CID 53494887) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one
PubChem CID53494887
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one
SMILESC/C=C/CC[C@@H](O)C1=C(C)C(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C13H20O3/c1-4-5-6-7-10(14)11-8(2)12(15)9(3)13(11)16/h4-5,9-10,13-14,16H,6-7H2,1-3H3/b5-4+/t9-,10+,13+/m0/s1
InChIKeyNNFSMOMURYVYPN-MWAVDBDGSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one (CID 53494887) is (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one is C/C=C/CC[C@@H](O)C1=C(C)C(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one?
The InChIKey is NNFSMOMURYVYPN-MWAVDBDGSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-5-6-7-10(14)11-8(2)12(15)9(3)13(11)16/h4-5,9-10,13-14,16H,6-7H2,1-3H3/b5-4+/t9-,10+,13+/m0/s1.
What are the key properties of (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one?
(4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 53494887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).