methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate

C21H36O4 — CID 70464286

IUPACmethyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
SMILESCCCCCC(O)C=C[C@H]1C(O)CC[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h5,8,14-15,17-20,22-23H,3-4,6-7,9-13,16H2,1-2H3/t17-,18?,19+,20?/m0/s1
InChIKeyDMTCLZCRGYKUSX-LHQJTOJGSA-N
MW352.52 g/mol
LogP4.16
Rot. Bonds12

About methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate

methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate (PubChem CID 70464286) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
PubChem CID70464286
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
SMILESCCCCCC(O)C=C[C@H]1C(O)CC[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h5,8,14-15,17-20,22-23H,3-4,6-7,9-13,16H2,1-2H3/t17-,18?,19+,20?/m0/s1
InChIKeyDMTCLZCRGYKUSX-LHQJTOJGSA-N
XLogP4.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002782
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002783
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate (CID 70464286) is methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate is CCCCCC(O)C=C[C@H]1C(O)CC[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate?
The InChIKey is DMTCLZCRGYKUSX-LHQJTOJGSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h5,8,14-15,17-20,22-23H,3-4,6-7,9-13,16H2,1-2H3/t17-,18?,19+,20?/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate has a molecular weight of 352.52 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70464286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).