(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid

C18H30O5 — CID 6443676

IUPAC(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
SMILESCCCCCC(O)/C=C/[C@H]1OCC[C@H](O)[C@@H]1C/C=C\CC(=O)O
InChIInChI=1S/C18H30O5/c1-2-3-4-7-14(19)10-11-17-15(16(20)12-13-23-17)8-5-6-9-18(21)22/h5-6,10-11,14-17,19-20H,2-4,7-9,12-13H2,1H3,(H,21,22)/b6-5-,11-10+/t14?,15-,16-,17+/m0/s1
InChIKeyCMBTXTLLBGRNAY-LEARKBIKSA-N
MW326.43 g/mol
LogP2.67
Rot. Bonds10

About (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid

(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid (PubChem CID 6443676) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
PubChem CID6443676
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
SMILESCCCCCC(O)/C=C/[C@H]1OCC[C@H](O)[C@@H]1C/C=C\CC(=O)O
InChIInChI=1S/C18H30O5/c1-2-3-4-7-14(19)10-11-17-15(16(20)12-13-23-17)8-5-6-9-18(21)22/h5-6,10-11,14-17,19-20H,2-4,7-9,12-13H2,1H3,(H,21,22)/b6-5-,11-10+/t14?,15-,16-,17+/m0/s1
InChIKeyCMBTXTLLBGRNAY-LEARKBIKSA-N
XLogP2.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
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 (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid?
The IUPAC name of (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid (CID 6443676) is (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid.
What is the SMILES notation for (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid?
The canonical SMILES for (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid is CCCCCC(O)/C=C/[C@H]1OCC[C@H](O)[C@@H]1C/C=C\CC(=O)O.
What is the InChIKey of (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid?
The InChIKey is CMBTXTLLBGRNAY-LEARKBIKSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-4-7-14(19)10-11-17-15(16(20)12-13-23-17)8-5-6-9-18(21)22/h5-6,10-11,14-17,19-20H,2-4,7-9,12-13H2,1H3,(H,21,22)/b6-5-,11-10+/t14?,15-,16-,17+/m0/s1.
What are the key properties of (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid?
(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid has a molecular weight of 326.43 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid is sourced from PubChem (CID 6443676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).