(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid

C18H28O6 — CID 35024530

IUPAC(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)C1C/C=C\CC(=O)O
InChIInChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14?,15-,16+/m0/s1
InChIKeyPJAAKFHMQLYVGV-LJVBVGGGSA-N
MW340.42 g/mol
LogP2.20
Rot. Bonds10

About (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid

(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid (PubChem CID 35024530) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid
PubChem CID35024530
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)C1C/C=C\CC(=O)O
InChIInChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14?,15-,16+/m0/s1
InChIKeyPJAAKFHMQLYVGV-LJVBVGGGSA-N
XLogP2.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid?
The IUPAC name of (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid (CID 35024530) is (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid.
What is the SMILES notation for (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid?
The canonical SMILES for (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid is CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)C1C/C=C\CC(=O)O.
What is the InChIKey of (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid?
The InChIKey is PJAAKFHMQLYVGV-LJVBVGGGSA-N. The full InChI is InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14?,15-,16+/m0/s1.
What are the key properties of (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid?
(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid has a molecular weight of 340.42 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]pent-3-enoic acid is sourced from PubChem (CID 35024530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).