methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

C21H34O4 — CID 11089430

IUPACmethyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
SMILESCCCCC/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H2,1-2H3/b8-7-,13-10-,15-12-/t18-,19-,21-/m0/s1
InChIKeyPCSYHGQVLFQXBT-RLETZYLZSA-N
MW350.50 g/mol
LogP4.49
Rot. Bonds14

About methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate (PubChem CID 11089430) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
PubChem CID11089430
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
SMILESCCCCC/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H2,1-2H3/b8-7-,13-10-,15-12-/t18-,19-,21-/m0/s1
InChIKeyPCSYHGQVLFQXBT-RLETZYLZSA-N
XLogP4.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?
The IUPAC name of methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate (CID 11089430) is methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate.
What is the SMILES notation for methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?
The canonical SMILES for methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate is CCCCC/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?
The InChIKey is PCSYHGQVLFQXBT-RLETZYLZSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H2,1-2H3/b8-7-,13-10-,15-12-/t18-,19-,21-/m0/s1.
What are the key properties of methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?
methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate has a molecular weight of 350.50 g/mol, XLogP of 4.49, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate is sourced from PubChem (CID 11089430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).