4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one

C12H18O3 — CID 11735959

IUPAC4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one
SMILESC=CC[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1
InChIInChI=1S/C12H18O3/c1-4-5-10(13)6-8(2)9(3)11-7-12(14)15-11/h4,9-11,13H,1-2,5-7H2,3H3/t9-,10-,11?/m0/s1
InChIKeyAUDQSLPGBHXJSM-QRHSGQBVSA-N
MW210.27 g/mol
LogP1.82
Rot. Bonds6

About 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one

4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one (PubChem CID 11735959) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one.

Molecular Properties

Compound Name4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one
PubChem CID11735959
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one
SMILESC=CC[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1
InChIInChI=1S/C12H18O3/c1-4-5-10(13)6-8(2)9(3)11-7-12(14)15-11/h4,9-11,13H,1-2,5-7H2,3H3/t9-,10-,11?/m0/s1
InChIKeyAUDQSLPGBHXJSM-QRHSGQBVSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
(S)-3-hexyl-(S)-4-[(R,Z)-2-hydroxy-5-tridecenyl)-2oxetanone
CID 21763934
(3R,4S)-4-(Dec-9-en-1-yl)-3-methyloxetan-2-one
CID 71376426
(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
CID 101459009
dimethyl 2-[(2S,3R)-2-ethenyl-3-hydroxyundecyl]propanedioate
CID 101544603
methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
CID 134846020
diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
CID 134861208
ethyl (2R)-2-[(S)-cyclohexyl(hydroxy)methyl]but-3-enoate
CID 134966650
methyl (3R,5S,6S,7S)-6-hydroxy-3,5,7-trimethylnon-8-enoate
CID 134988267
(4S,6S)-6-((R)-4-hydroxyhept-6-en-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865230
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
CID 162403588
(3S,4S)-3-hexyl-4-[(2R,4Z,7Z)-2-hydroxytrideca-4,7-dienyl]oxetan-2-one
CID 10617871

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one?
The IUPAC name of 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one (CID 11735959) is 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one.
What is the SMILES notation for 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one?
The canonical SMILES for 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one is C=CC[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1.
What is the InChIKey of 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one?
The InChIKey is AUDQSLPGBHXJSM-QRHSGQBVSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-10(13)6-8(2)9(3)11-7-12(14)15-11/h4,9-11,13H,1-2,5-7H2,3H3/t9-,10-,11?/m0/s1.
What are the key properties of 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one?
4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one is sourced from PubChem (CID 11735959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).