methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate

C21H37NO6 — CID 71606775

IUPACmethyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(O)C([N+](=O)[O-])[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H37NO6/c1-3-4-7-10-17(23)14-13-16-15-19(24)21(22(26)27)18(16)11-8-5-6-9-12-20(25)28-2/h13-14,16-19,21,23-24H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18-,19?,21?/m0/s1
InChIKeyNYSHXNFRFOSSNA-XLQRPFSASA-N
MW399.53 g/mol
LogP3.64
Rot. Bonds14

About methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate

methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate (PubChem CID 71606775) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate
PubChem CID71606775
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Namemethyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(O)C([N+](=O)[O-])[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H37NO6/c1-3-4-7-10-17(23)14-13-16-15-19(24)21(22(26)27)18(16)11-8-5-6-9-12-20(25)28-2/h13-14,16-19,21,23-24H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18-,19?,21?/m0/s1
InChIKeyNYSHXNFRFOSSNA-XLQRPFSASA-N
XLogP3.64
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
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-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-1,1-dioxothiolan-2-yl]heptanoate
CID 70624217
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
[(2R)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] pentadecanoate
CID 157003488
[(2R)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate
CID 157002910
[(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate
CID 157002911
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate (CID 71606775) is methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate is CCCCC[C@H](O)/C=C/[C@H]1CC(O)C([N+](=O)[O-])[C@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate?
The InChIKey is NYSHXNFRFOSSNA-XLQRPFSASA-N. The full InChI is InChI=1S/C21H37NO6/c1-3-4-7-10-17(23)14-13-16-15-19(24)21(22(26)27)18(16)11-8-5-6-9-12-20(25)28-2/h13-14,16-19,21,23-24H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18-,19?,21?/m0/s1.
What are the key properties of methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate?
methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate has a molecular weight of 399.53 g/mol, XLogP of 3.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate is sourced from PubChem (CID 71606775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).