(5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

C20H32O4 — CID 169441186

IUPAC(5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18-,20-/m0/s1/i1D3,2D2,3D2,4D2,5D2
InChIKeyDWNBPRRXEVJMPO-IZYQWECMSA-N
MW347.54 g/mol
LogP4.40
Rot. Bonds15

About (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

(5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid (PubChem CID 169441186) has the molecular formula C20H32O4 and a molecular weight of 347.54 g/mol. Its IUPAC name is (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid.

Molecular Properties

Compound Name(5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
PubChem CID169441186
Molecular FormulaC20H32O4
Molecular Weight347.54 g/mol
Exact Mass347.30
IUPAC Name(5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18-,20-/m0/s1/i1D3,2D2,3D2,4D2,5D2
InChIKeyDWNBPRRXEVJMPO-IZYQWECMSA-N
XLogP4.40
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoate
CID 10405480
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 169442656
4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
CID 156679528
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450
(Z)-7-[(2S,3R)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
CID 124511242
(Z,11R)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 102387704
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
(5Z,8Z,10E,12S,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]-12-hydroxyhexadeca-5,8,10,14-tetraenoic acid
CID 102313478
methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate
CID 10980271

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid?
The IUPAC name of (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid (CID 169441186) is (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid.
What is the SMILES notation for (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid?
The canonical SMILES for (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid?
The InChIKey is DWNBPRRXEVJMPO-IZYQWECMSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18-,20-/m0/s1/i1D3,2D2,3D2,4D2,5D2.
What are the key properties of (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid?
(5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid has a molecular weight of 347.54 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecadeuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid is sourced from PubChem (CID 169441186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).