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

C18H30O6 — CID 6438342

IUPAC(Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@H](O)C1C/C=C\CC(=O)O
InChIInChI=1S/C18H30O6/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/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14?,15-,16+,18+/m0/s1
InChIKeyRJHNVFKNIJQTQF-DXSUFTPMSA-N
MW342.43 g/mol
LogP1.99
Rot. Bonds10

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

(Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid (PubChem CID 6438342) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
PubChem CID6438342
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@H](O)C1C/C=C\CC(=O)O
InChIInChI=1S/C18H30O6/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/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14?,15-,16+,18+/m0/s1
InChIKeyRJHNVFKNIJQTQF-DXSUFTPMSA-N
XLogP1.99
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.99
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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Launch Full Analysis

Related Compounds

(Z)-7-[(2R,3R,4R,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
CID 129370144
3-[(2S,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
CID 171123714
(Z)-5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid
CID 52921877
5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid
CID 53394243
[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate
CID 157002590
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;(2R,3S)-3-heptyl-2-octyloxane
CID 68654313
[(2S)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate
CID 157005665
[(2S)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-hydroxypropyl] henicosanoate
CID 157004622
(E)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid
CID 125183346
7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 90881718
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid?
The IUPAC name of (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid (CID 6438342) is (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid.
What is the SMILES notation for (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid?
The canonical SMILES for (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid is CCCCC[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@H](O)C1C/C=C\CC(=O)O.
What is the InChIKey of (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid?
The InChIKey is RJHNVFKNIJQTQF-DXSUFTPMSA-N. The full InChI is InChI=1S/C18H30O6/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/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14?,15-,16+,18+/m0/s1.
What are the key properties of (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid?
(Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid has a molecular weight of 342.43 g/mol, XLogP of 1.99, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid is sourced from PubChem (CID 6438342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).