methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate

C20H36O4S — CID 70624657

IUPACmethyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
SMILESCCCCCC(O)/C=C/C1C(O)CSC1CCCCCCC(=O)OC
InChIInChI=1S/C20H36O4S/c1-3-4-7-10-16(21)13-14-17-18(22)15-25-19(17)11-8-5-6-9-12-20(23)24-2/h13-14,16-19,21-22H,3-12,15H2,1-2H3/b14-13+
InChIKeyISQJENQFPVQMNA-BUHFOSPRSA-N
MW372.57 g/mol
LogP4.09
Rot. Bonds13

About methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate

methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate (PubChem CID 70624657) has the molecular formula C20H36O4S and a molecular weight of 372.57 g/mol. Its IUPAC name is methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
PubChem CID70624657
Molecular FormulaC20H36O4S
Molecular Weight372.57 g/mol
Exact Mass372.23
IUPAC Namemethyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
SMILESCCCCCC(O)/C=C/C1C(O)CSC1CCCCCCC(=O)OC
InChIInChI=1S/C20H36O4S/c1-3-4-7-10-16(21)13-14-17-18(22)15-25-19(17)11-8-5-6-9-12-20(23)24-2/h13-14,16-19,21-22H,3-12,15H2,1-2H3/b14-13+
InChIKeyISQJENQFPVQMNA-BUHFOSPRSA-N
XLogP4.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-1,1-dioxothiolan-2-yl]heptanoate
CID 70624217
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate
CID 67813582
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1-oxo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoate
CID 70526059
methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate
CID 71606775
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate?
The IUPAC name of methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate (CID 70624657) is methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate.
What is the SMILES notation for methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate?
The canonical SMILES for methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate is CCCCCC(O)/C=C/C1C(O)CSC1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate?
The InChIKey is ISQJENQFPVQMNA-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H36O4S/c1-3-4-7-10-16(21)13-14-17-18(22)15-25-19(17)11-8-5-6-9-12-20(23)24-2/h13-14,16-19,21-22H,3-12,15H2,1-2H3/b14-13+.
What are the key properties of methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate?
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate has a molecular weight of 372.57 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate is sourced from PubChem (CID 70624657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).