methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate

C22H38O5 — CID 67584402

IUPACmethyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1C(/C=C/CCCCCCO)[C@H](OC)C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-26-21-17-20(24)18(13-9-6-7-11-15-22(25)27-2)19(21)14-10-5-3-4-8-12-16-23/h10-11,14-15,18-21,23-24H,3-9,12-13,16-17H2,1-2H3/b14-10+,15-11?/t18?,19?,20-,21+/m0/s1
InChIKeyMXJDSCUOYLEPMU-NSMUQMJOSA-N
MW382.54 g/mol
LogP3.79
Rot. Bonds14

About methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate

methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate (PubChem CID 67584402) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate
PubChem CID67584402
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namemethyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1C(/C=C/CCCCCCO)[C@H](OC)C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-26-21-17-20(24)18(13-9-6-7-11-15-22(25)27-2)19(21)14-10-5-3-4-8-12-16-23/h10-11,14-15,18-21,23-24H,3-9,12-13,16-17H2,1-2H3/b14-10+,15-11?/t18?,19?,20-,21+/m0/s1
InChIKeyMXJDSCUOYLEPMU-NSMUQMJOSA-N
XLogP3.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.79
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate (CID 67584402) is methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate is COC(=O)C=CCCCCC1C(/C=C/CCCCCCO)[C@H](OC)C[C@@H]1O.
What is the InChIKey of methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate?
The InChIKey is MXJDSCUOYLEPMU-NSMUQMJOSA-N. The full InChI is InChI=1S/C22H38O5/c1-26-21-17-20(24)18(13-9-6-7-11-15-22(25)27-2)19(21)14-10-5-3-4-8-12-16-23/h10-11,14-15,18-21,23-24H,3-9,12-13,16-17H2,1-2H3/b14-10+,15-11?/t18?,19?,20-,21+/m0/s1.
What are the key properties of methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate?
methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate has a molecular weight of 382.54 g/mol, XLogP of 3.79, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate is sourced from PubChem (CID 67584402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).