(4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one

C13H20O4 — CID 162951494

IUPAC(4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one
SMILESCCC[C@@H](O)C(=O)/C=C/C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3/b6-4+/t9-,10-,12+/m1/s1
InChIKeyAQBDNVSAYLLLQP-YCAYXCTESA-N
MW240.30 g/mol
LogP1.61
Rot. Bonds6

About (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one

(4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one (PubChem CID 162951494) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one
PubChem CID162951494
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one
SMILESCCC[C@@H](O)C(=O)/C=C/C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3/b6-4+/t9-,10-,12+/m1/s1
InChIKeyAQBDNVSAYLLLQP-YCAYXCTESA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(6Z,9S)-3,4-trans-9-hydroxy-3-methyldodec-6-en-4-olide
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(6Z,11S)-3,4-trans-11-hydroxy-3-methyldodec-6-en-4-olide
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methyl (Z)-7-[(1S,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990588
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
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CID 130467735
methyl (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 155815414
(Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 130467609
tert-butyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one?
The IUPAC name of (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one (CID 162951494) is (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one.
What is the SMILES notation for (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one?
The canonical SMILES for (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one is CCC[C@@H](O)C(=O)/C=C/C[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one?
The InChIKey is AQBDNVSAYLLLQP-YCAYXCTESA-N. The full InChI is InChI=1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3/b6-4+/t9-,10-,12+/m1/s1.
What are the key properties of (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one?
(4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one has a molecular weight of 240.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(E,5R)-5-hydroxy-4-oxooct-2-enyl]-4-methyloxolan-2-one is sourced from PubChem (CID 162951494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).