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

C22H38O5 — CID 67583848

IUPACmethyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1[C@@H](/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/h6,9-10,14,18-21,23-24H,3-5,7-8,11-13,15-17H2,1-2H3/b9-6-,14-10+/t18?,19-,20+,21-/m1/s1
InChIKeyYFIYGLZXVUSIPD-FXHLHBDOSA-N
MW382.54 g/mol
LogP3.79
Rot. Bonds14

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

methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate (PubChem CID 67583848) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
PubChem CID67583848
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namemethyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1[C@@H](/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/h6,9-10,14,18-21,23-24H,3-5,7-8,11-13,15-17H2,1-2H3/b9-6-,14-10+/t18?,19-,20+,21-/m1/s1
InChIKeyYFIYGLZXVUSIPD-FXHLHBDOSA-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'}

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

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Launch Full Analysis

Related Compounds

(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol
CID 67586033
(1R,3S,4S)-2-(7-hydroxyhept-2-enyl)-3-(8-hydroxyoct-1-enyl)-4-prop-2-enoxycyclopentan-1-ol
CID 56986929
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623169
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate
CID 54389221
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
methyl (5Z,8Z,11Z)-15-hydroxypentadeca-5,8,11-trienoate
CID 122579422

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate (CID 67583848) is methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\CC1[C@@H](/C=C/CCCCCCO)[C@H](OC)C[C@@H]1O.
What is the InChIKey of methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate?
The InChIKey is YFIYGLZXVUSIPD-FXHLHBDOSA-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/h6,9-10,14,18-21,23-24H,3-5,7-8,11-13,15-17H2,1-2H3/b9-6-,14-10+/t18?,19-,20+,21-/m1/s1.
What are the key properties of methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-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 (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 67583848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).