3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid

C16H28O6 — CID 71581077

IUPAC3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(=O)O
InChIInChI=1S/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/b8-6+/t11-,12-,13-,14+,16?/m0/s1
InChIKeyAXWSHCHWXXNNKN-GIGVETMCSA-N
MW316.39 g/mol
LogP1.43
Rot. Bonds9

About 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid

3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid (PubChem CID 71581077) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
PubChem CID71581077
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(=O)O
InChIInChI=1S/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/b8-6+/t11-,12-,13-,14+,16?/m0/s1
InChIKeyAXWSHCHWXXNNKN-GIGVETMCSA-N
XLogP1.43
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid?
The IUPAC name of 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid (CID 71581077) is 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid is CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid?
The InChIKey is AXWSHCHWXXNNKN-GIGVETMCSA-N. The full InChI is InChI=1S/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/b8-6+/t11-,12-,13-,14+,16?/m0/s1.
What are the key properties of 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid?
3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid has a molecular weight of 316.39 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid is sourced from PubChem (CID 71581077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).