methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate

C21H34O4S — CID 123232448

IUPACmethyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)CCC1[C@H](S)CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C21H34O4S/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)26)11-8-5-6-9-12-21(24)25-2/h5,8,17-18,20,26H,3-4,6-7,9-15H2,1-2H3/t17-,18?,20-/m1/s1
InChIKeyTYUJWKGCXUJPAU-IMBCPYESSA-N
MW382.57 g/mol
LogP4.71
Rot. Bonds13

About methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate

methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate (PubChem CID 123232448) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
PubChem CID123232448
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Namemethyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)CCC1[C@H](S)CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C21H34O4S/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)26)11-8-5-6-9-12-21(24)25-2/h5,8,17-18,20,26H,3-4,6-7,9-15H2,1-2H3/t17-,18?,20-/m1/s1
InChIKeyTYUJWKGCXUJPAU-IMBCPYESSA-N
XLogP4.71
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R)-5-oxo-2-(3-oxooctyl)-3-sulfanylidenecyclopentyl]hept-5-enoate
CID 91143014
methyl (Z)-7-[(2R,3R)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 87430254
methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 90794857
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
methanol;propan-2-yl 7-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(iodomethyl)-5-oxocyclopentyl]hept-5-enoate;propan-2-yl 7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 158723090
methyl (E)-7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-2-enoate
CID 20672844
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate (CID 123232448) is methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate is CCCCCC(=O)CCC1[C@H](S)CC(=O)[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate?
The InChIKey is TYUJWKGCXUJPAU-IMBCPYESSA-N. The full InChI is InChI=1S/C21H34O4S/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)26)11-8-5-6-9-12-21(24)25-2/h5,8,17-18,20,26H,3-4,6-7,9-15H2,1-2H3/t17-,18?,20-/m1/s1.
What are the key properties of methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate?
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate has a molecular weight of 382.57 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 123232448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).