propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate

C23H40O4 — CID 67721476

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
SMILESCCCC/C=C/CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H40O4/c1-4-5-6-7-8-11-14-19-20(22(25)17-21(19)24)15-12-9-10-13-16-23(26)27-18(2)3/h7-9,12,18-22,24-25H,4-6,10-11,13-17H2,1-3H3/b8-7+,12-9-/t19-,20-,21-,22+/m1/s1
InChIKeyLGHIDKAFUIXPEM-NAYKONHHSA-N
MW380.57 g/mol
LogP4.94
Rot. Bonds13

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate (PubChem CID 67721476) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
PubChem CID67721476
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
SMILESCCCC/C=C/CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H40O4/c1-4-5-6-7-8-11-14-19-20(22(25)17-21(19)24)15-12-9-10-13-16-23(26)27-18(2)3/h7-9,12,18-22,24-25H,4-6,10-11,13-17H2,1-3H3/b8-7+,12-9-/t19-,20-,21-,22+/m1/s1
InChIKeyLGHIDKAFUIXPEM-NAYKONHHSA-N
XLogP4.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233
propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123746216
propan-2-yl (Z)-11-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]undec-9-enoate
CID 70148468
methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate
CID 159241259
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate
CID 56632108
propan-2-yl (E)-dodec-5-enoate
CID 91750680
propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031321

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate (CID 67721476) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate is CCCC/C=C/CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is LGHIDKAFUIXPEM-NAYKONHHSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-5-6-7-8-11-14-19-20(22(25)17-21(19)24)15-12-9-10-13-16-23(26)27-18(2)3/h7-9,12,18-22,24-25H,4-6,10-11,13-17H2,1-3H3/b8-7+,12-9-/t19-,20-,21-,22+/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 380.57 g/mol, XLogP of 4.94, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 67721476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).