propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate

C23H41ClO5 — CID 68932079

IUPACpropyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate
SMILESCCCOC(=O)CCCCCC[C@@H]1[C@@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C23H41ClO5/c1-3-15-29-23(28)12-7-5-4-6-11-19-20(22(27)16-21(19)24)14-13-18(26)10-8-9-17(2)25/h13-14,17-22,25-27H,3-12,15-16H2,1-2H3/t17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyQSYBMZSGWULJGH-DRGMGAIOSA-N
MW433.03 g/mol
LogP4.35
Rot. Bonds15

About propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate

propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate (PubChem CID 68932079) has the molecular formula C23H41ClO5 and a molecular weight of 433.03 g/mol. Its IUPAC name is propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namepropyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate
PubChem CID68932079
Molecular FormulaC23H41ClO5
Molecular Weight433.03 g/mol
Exact Mass432.26
IUPAC Namepropyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate
SMILESCCCOC(=O)CCCCCC[C@@H]1[C@@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C23H41ClO5/c1-3-15-29-23(28)12-7-5-4-6-11-19-20(22(27)16-21(19)24)14-13-18(26)10-8-9-17(2)25/h13-14,17-22,25-27H,3-12,15-16H2,1-2H3/t17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyQSYBMZSGWULJGH-DRGMGAIOSA-N
XLogP4.35
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.03
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 68928276
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] 10-methyldodecanoate
CID 157005572
[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
CID 156963876
2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156989753
[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate
CID 157008270
7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid
CID 70987399
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725

Frequently Asked Questions

What is the IUPAC name of propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate?
The IUPAC name of propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate (CID 68932079) is propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate?
The canonical SMILES for propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate is CCCOC(=O)CCCCCC[C@@H]1[C@@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H](O)C[C@H]1Cl.
What is the InChIKey of propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate?
The InChIKey is QSYBMZSGWULJGH-DRGMGAIOSA-N. The full InChI is InChI=1S/C23H41ClO5/c1-3-15-29-23(28)12-7-5-4-6-11-19-20(22(27)16-21(19)24)14-13-18(26)10-8-9-17(2)25/h13-14,17-22,25-27H,3-12,15-16H2,1-2H3/t17-,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate?
propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate has a molecular weight of 433.03 g/mol, XLogP of 4.35, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 68932079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).