sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate

C20H33NaO4 — CID 23708775

IUPACsodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O.[Na+]
InChIInChI=1S/C20H34O4.Na/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24;/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24);/q;+1/p-1/b10-7-,12-9+;/t16-,17-,18-,19+;/m1./s1
InChIKeyWESGECMANBOOPN-CYMBGFKMSA-M
MW360.47 g/mol
LogP-0.26
Rot. Bonds12

About sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate

sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 23708775) has the molecular formula C20H33NaO4 and a molecular weight of 360.47 g/mol. Its IUPAC name is sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namesodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID23708775
Molecular FormulaC20H33NaO4
Molecular Weight360.47 g/mol
Exact Mass360.23
IUPAC Namesodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O.[Na+]
InChIInChI=1S/C20H34O4.Na/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24;/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24);/q;+1/p-1/b10-7-,12-9+;/t16-,17-,18-,19+;/m1./s1
InChIKeyWESGECMANBOOPN-CYMBGFKMSA-M
XLogP-0.26
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate (CID 23708775) is sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate is CCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O.[Na+].
What is the InChIKey of sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is WESGECMANBOOPN-CYMBGFKMSA-M. The full InChI is InChI=1S/C20H34O4.Na/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24;/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24);/q;+1/p-1/b10-7-,12-9+;/t16-,17-,18-,19+;/m1./s1.
What are the key properties of sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate?
sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 360.47 g/mol, XLogP of -0.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 23708775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).