(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid

C20H34O5 — CID 90471032

IUPAC(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
SMILES[2H]C([2H])(CC)C([2H])([2H])C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1/i3D2,4D2
InChIKeyRZCPXIZGLPAGEV-NJRWSKLTSA-N
MW358.51 g/mol
LogP3.04
Rot. Bonds12

About (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid

(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid (PubChem CID 90471032) has the molecular formula C20H34O5 and a molecular weight of 358.51 g/mol. Its IUPAC name is (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
PubChem CID90471032
Molecular FormulaC20H34O5
Molecular Weight358.51 g/mol
Exact Mass358.27
IUPAC Name(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
SMILES[2H]C([2H])(CC)C([2H])([2H])C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1/i3D2,4D2
InChIKeyRZCPXIZGLPAGEV-NJRWSKLTSA-N
XLogP3.04
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309
(E,5S)-7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 26250241
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
(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

Frequently Asked Questions

What is the IUPAC name of (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid?
The IUPAC name of (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid (CID 90471032) is (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid.
What is the SMILES notation for (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid?
The canonical SMILES for (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid is [2H]C([2H])(CC)C([2H])([2H])C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid?
The InChIKey is RZCPXIZGLPAGEV-NJRWSKLTSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1/i3D2,4D2.
What are the key properties of (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid?
(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid has a molecular weight of 358.51 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-5,5,6,6-tetradeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid is sourced from PubChem (CID 90471032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).