[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate

C18H32O6 — CID 139246899

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate
SMILESC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC(C)(CO)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C18H32O6/c1-13-14(16(22)9-15(13)21)7-5-3-4-6-8-17(23)24-12-18(2,10-19)11-20/h3,5,13-16,19-22H,4,6-12H2,1-2H3/b5-3-/t13-,14-,15-,16+/m1/s1
InChIKeyPPUPXXQAEUDVJZ-KMTXMSQWSA-N
MW344.45 g/mol
LogP1.01
Rot. Bonds10

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate (PubChem CID 139246899) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate
PubChem CID139246899
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate
SMILESC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC(C)(CO)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C18H32O6/c1-13-14(16(22)9-15(13)21)7-5-3-4-6-8-17(23)24-12-18(2,10-19)11-20/h3,5,13-16,19-22H,4,6-12H2,1-2H3/b5-3-/t13-,14-,15-,16+/m1/s1
InChIKeyPPUPXXQAEUDVJZ-KMTXMSQWSA-N
XLogP1.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate
CID 88969482
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]-N-ethylhept-5-enamide
CID 139246889
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 90107671
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate
CID 89323925
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 69352692
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476
7-(2-ethenyl-3,5-dihydroxycyclopentyl)hept-5-enamide
CID 123603173
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 [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate (CID 139246899) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate is C[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC(C)(CO)CO)[C@@H](O)C[C@H]1O.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate?
The InChIKey is PPUPXXQAEUDVJZ-KMTXMSQWSA-N. The full InChI is InChI=1S/C18H32O6/c1-13-14(16(22)9-15(13)21)7-5-3-4-6-8-17(23)24-12-18(2,10-19)11-20/h3,5,13-16,19-22H,4,6-12H2,1-2H3/b5-3-/t13-,14-,15-,16+/m1/s1.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate has a molecular weight of 344.45 g/mol, XLogP of 1.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 139246899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).