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

C24H42O5 — CID 6441878

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC(O)CCC2CCCCC2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H42O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-17H2,1H3/b7-2-/t19?,20-,21-,22+,23-/m1/s1
InChIKeyBQLZMTCDWNUFGL-KEEDMREHSA-N
MW410.60 g/mol
LogP4.14
Rot. Bonds12

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

methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 6441878) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID6441878
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC(O)CCC2CCCCC2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H42O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-17H2,1H3/b7-2-/t19?,20-,21-,22+,23-/m1/s1
InChIKeyBQLZMTCDWNUFGL-KEEDMREHSA-N
XLogP4.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.14
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 6441878) is methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC(O)CCC2CCCCC2)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is BQLZMTCDWNUFGL-KEEDMREHSA-N. The full InChI is InChI=1S/C24H42O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-17H2,1H3/b7-2-/t19?,20-,21-,22+,23-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 410.60 g/mol, XLogP of 4.14, 12 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-(5-cyclohexyl-3-hydroxypentyl)-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 6441878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).