methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate

C23H42O6 — CID 90674144

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCCC(CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O)(OC)OC
InChIInChI=1S/C23H42O6/c1-5-6-11-15-23(28-3,29-4)16-14-19-18(20(24)17-21(19)25)12-9-7-8-10-13-22(26)27-2/h7,9,18-21,24-25H,5-6,8,10-17H2,1-4H3/b9-7-/t18-,19-,20+,21-/m1/s1
InChIKeyMQXCYGPEFGBPLG-PCLKKHKQSA-N
MW414.58 g/mol
LogP3.98
Rot. Bonds15

About methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 90674144) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID90674144
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCCC(CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O)(OC)OC
InChIInChI=1S/C23H42O6/c1-5-6-11-15-23(28-3,29-4)16-14-19-18(20(24)17-21(19)25)12-9-7-8-10-13-22(26)27-2/h7,9,18-21,24-25H,5-6,8,10-17H2,1-4H3/b9-7-/t18-,19-,20+,21-/m1/s1
InChIKeyMQXCYGPEFGBPLG-PCLKKHKQSA-N
XLogP3.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 90674144) is methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate is CCCCCC(CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O)(OC)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is MQXCYGPEFGBPLG-PCLKKHKQSA-N. The full InChI is InChI=1S/C23H42O6/c1-5-6-11-15-23(28-3,29-4)16-14-19-18(20(24)17-21(19)25)12-9-7-8-10-13-22(26)27-2/h7,9,18-21,24-25H,5-6,8,10-17H2,1-4H3/b9-7-/t18-,19-,20+,21-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 414.58 g/mol, XLogP of 3.98, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 90674144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).