ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate

C17H28O4 — CID 124768703

IUPACethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate
SMILESCCOC(=O)[C@H](C)C(=O)C[C@@H](O)C[C@H]1CC=C(C)C1(C)C
InChIInChI=1S/C17H28O4/c1-6-21-16(20)12(3)15(19)10-14(18)9-13-8-7-11(2)17(13,4)5/h7,12-14,18H,6,8-10H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeySJAVHKJYVRAUGS-MCIONIFRSA-N
MW296.41 g/mol
LogP2.89
Rot. Bonds7

About ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate

ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate (PubChem CID 124768703) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate
PubChem CID124768703
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate
SMILESCCOC(=O)[C@H](C)C(=O)C[C@@H](O)C[C@H]1CC=C(C)C1(C)C
InChIInChI=1S/C17H28O4/c1-6-21-16(20)12(3)15(19)10-14(18)9-13-8-7-11(2)17(13,4)5/h7,12-14,18H,6,8-10H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeySJAVHKJYVRAUGS-MCIONIFRSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate?
The IUPAC name of ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate (CID 124768703) is ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate.
What is the SMILES notation for ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate?
The canonical SMILES for ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate is CCOC(=O)[C@H](C)C(=O)C[C@@H](O)C[C@H]1CC=C(C)C1(C)C.
What is the InChIKey of ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate?
The InChIKey is SJAVHKJYVRAUGS-MCIONIFRSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-21-16(20)12(3)15(19)10-14(18)9-13-8-7-11(2)17(13,4)5/h7,12-14,18H,6,8-10H2,1-5H3/t12-,13-,14+/m1/s1.
What are the key properties of ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate?
ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate has a molecular weight of 296.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate is sourced from PubChem (CID 124768703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).