[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate

C25H44O7 — CID 87675038

IUPAC[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1[C@]1(CO)COO1
InChIInChI=1S/C25H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-23-21(27)18-29-24(23)25(19-26)20-30-32-25/h9-10,21,23-24,26-27H,2-8,11-20H2,1H3/b10-9-/t21-,23+,24-,25-/m0/s1
InChIKeyRGFPYBQRVJWUHS-JCDPWGCISA-N
MW456.62 g/mol
LogP4.39
Rot. Bonds18

About [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate

[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 87675038) has the molecular formula C25H44O7 and a molecular weight of 456.62 g/mol. Its IUPAC name is [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate
PubChem CID87675038
Molecular FormulaC25H44O7
Molecular Weight456.62 g/mol
Exact Mass456.31
IUPAC Name[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1[C@]1(CO)COO1
InChIInChI=1S/C25H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-23-21(27)18-29-24(23)25(19-26)20-30-32-25/h9-10,21,23-24,26-27H,2-8,11-20H2,1H3/b10-9-/t21-,23+,24-,25-/m0/s1
InChIKeyRGFPYBQRVJWUHS-JCDPWGCISA-N
XLogP4.39
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate
CID 87834280
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 126732615
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate
CID 87564209
octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate
CID 99651746

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate (CID 87675038) is [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1[C@]1(CO)COO1.
What is the InChIKey of [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate?
The InChIKey is RGFPYBQRVJWUHS-JCDPWGCISA-N. The full InChI is InChI=1S/C25H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-23-21(27)18-29-24(23)25(19-26)20-30-32-25/h9-10,21,23-24,26-27H,2-8,11-20H2,1H3/b10-9-/t21-,23+,24-,25-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate?
[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 456.62 g/mol, XLogP of 4.39, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 87675038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).