1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate

C23H36O7 — CID 10180713

IUPAC1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H36O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,18-20,22,24-25,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t19-,20?,22-/m1/s1
InChIKeyJOVJYPXIEZEKMA-QXRFWFAQSA-N
MW424.53 g/mol
LogP2.27
Rot. Bonds15

About 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate

1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 10180713) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID10180713
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H36O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,18-20,22,24-25,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t19-,20?,22-/m1/s1
InChIKeyJOVJYPXIEZEKMA-QXRFWFAQSA-N
XLogP2.27
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate
CID 157004803
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
2,3-dihydroxypropyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394067
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate
CID 156966538
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
CID 157003556
[(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
CID 156969758
[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate
CID 156966746
[(2R)-1-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-octadec-11-enoate
CID 156967058
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 156972660
[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-tetradec-9-enoate
CID 156966434

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate (CID 10180713) is 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate is CCCCCC(=O)/C=C/C1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is JOVJYPXIEZEKMA-QXRFWFAQSA-N. The full InChI is InChI=1S/C23H36O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,18-20,22,24-25,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t19-,20?,22-/m1/s1.
What are the key properties of 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 424.53 g/mol, XLogP of 2.27, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 10180713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).