methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate

C23H38O6 — CID 67813582

IUPACmethyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C=C(OC(C)=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H38O6/c1-4-5-8-11-18(25)14-15-19-20(22(16-21(19)26)29-17(2)24)12-9-6-7-10-13-23(27)28-3/h14-16,18-21,25-26H,4-13H2,1-3H3/b15-14+/t18-,19+,20+,21+/m0/s1
InChIKeyPELGYJNPVDQEIA-ZQIXJFAXSA-N
MW410.55 g/mol
LogP4.05
Rot. Bonds14

About methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate

methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate (PubChem CID 67813582) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate
PubChem CID67813582
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Namemethyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C=C(OC(C)=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H38O6/c1-4-5-8-11-18(25)14-15-19-20(22(16-21(19)26)29-17(2)24)12-9-6-7-10-13-23(27)28-3/h14-16,18-21,25-26H,4-13H2,1-3H3/b15-14+/t18-,19+,20+,21+/m0/s1
InChIKeyPELGYJNPVDQEIA-ZQIXJFAXSA-N
XLogP4.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.05
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'}

Analyze methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-1,1-dioxothiolan-2-yl]heptanoate
CID 70624217
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
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
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate?
The IUPAC name of methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate (CID 67813582) is methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C=C(OC(C)=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate?
The InChIKey is PELGYJNPVDQEIA-ZQIXJFAXSA-N. The full InChI is InChI=1S/C23H38O6/c1-4-5-8-11-18(25)14-15-19-20(22(16-21(19)26)29-17(2)24)12-9-6-7-10-13-23(27)28-3/h14-16,18-21,25-26H,4-13H2,1-3H3/b15-14+/t18-,19+,20+,21+/m0/s1.
What are the key properties of methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate?
methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate has a molecular weight of 410.55 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate is sourced from PubChem (CID 67813582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).