methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C22H36O5 — CID 146639354

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCC1C[C@@]1(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H36O5/c1-3-4-9-16-15-22(16,26)13-12-18-17(19(23)14-20(18)24)10-7-5-6-8-11-21(25)27-2/h5,7,12-13,16-20,23-24,26H,3-4,6,8-11,14-15H2,1-2H3/b7-5-,13-12+/t16?,17-,18-,19+,20-,22+/m1/s1
InChIKeyDCJQQNQHGPGKBA-IAHFSHRKSA-N
MW380.53 g/mol
LogP3.13
Rot. Bonds11

About methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 146639354) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID146639354
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCC1C[C@@]1(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H36O5/c1-3-4-9-16-15-22(16,26)13-12-18-17(19(23)14-20(18)24)10-7-5-6-8-11-21(25)27-2/h5,7,12-13,16-20,23-24,26H,3-4,6,8-11,14-15H2,1-2H3/b7-5-,13-12+/t16?,17-,18-,19+,20-,22+/m1/s1
InChIKeyDCJQQNQHGPGKBA-IAHFSHRKSA-N
XLogP3.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.13
H-Bond Donors ≤ 53
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-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]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
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
methyl (Z)-7-[(2R,3R)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 87430254
methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 90794857
methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 70594364
methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
CID 164511264
[(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 157005025
[(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
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
CID 24838619
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
2,3-dihydroxypropyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 171149062

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 146639354) is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CCCCC1C[C@@]1(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is DCJQQNQHGPGKBA-IAHFSHRKSA-N. The full InChI is InChI=1S/C22H36O5/c1-3-4-9-16-15-22(16,26)13-12-18-17(19(23)14-20(18)24)10-7-5-6-8-11-21(25)27-2/h5,7,12-13,16-20,23-24,26H,3-4,6,8-11,14-15H2,1-2H3/b7-5-,13-12+/t16?,17-,18-,19+,20-,22+/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 380.53 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 146639354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).