(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

C25H42O6 — CID 102330131

IUPAC(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)OC(=O)CCCC
InChIInChI=1S/C25H42O6/c1-3-5-9-12-19(31-25(30)15-6-4-2)16-17-21-20(22(26)18-23(21)27)13-10-7-8-11-14-24(28)29/h7,10,16-17,19-23,26-27H,3-6,8-9,11-15,18H2,1-2H3,(H,28,29)/b10-7-,17-16+/t19-,20+,21+,22-,23+/m0/s1
InChIKeyYVOODDACIMYJFT-DHSBKHEBSA-N
MW438.61 g/mol
LogP4.78
Rot. Bonds16

About (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 102330131) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID102330131
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)OC(=O)CCCC
InChIInChI=1S/C25H42O6/c1-3-5-9-12-19(31-25(30)15-6-4-2)16-17-21-20(22(26)18-23(21)27)13-10-7-8-11-14-24(28)29/h7,10,16-17,19-23,26-27H,3-6,8-9,11-15,18H2,1-2H3,(H,28,29)/b10-7-,17-16+/t19-,20+,21+,22-,23+/m0/s1
InChIKeyYVOODDACIMYJFT-DHSBKHEBSA-N
XLogP4.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.78
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'}

Analyze (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
(E,5S)-7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 26250241

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid (CID 102330131) is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)OC(=O)CCCC.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is YVOODDACIMYJFT-DHSBKHEBSA-N. The full InChI is InChI=1S/C25H42O6/c1-3-5-9-12-19(31-25(30)15-6-4-2)16-17-21-20(22(26)18-23(21)27)13-10-7-8-11-14-24(28)29/h7,10,16-17,19-23,26-27H,3-6,8-9,11-15,18H2,1-2H3,(H,28,29)/b10-7-,17-16+/t19-,20+,21+,22-,23+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 438.61 g/mol, XLogP of 4.78, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 102330131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).