(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

C20H32O6 — CID 125183346

IUPAC(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
SMILESCC/C=C/C[C@H](O)/C=C/[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+/t15-,16-,17-,18+,20-/m0/s1
InChIKeyOYPPJMLKAYYWHH-GQBFEIPFSA-N
MW368.47 g/mol
LogP2.55
Rot. Bonds11

About (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

(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 (PubChem CID 125183346) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125183346
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(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
SMILESCC/C=C/C[C@H](O)/C=C/[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+/t15-,16-,17-,18+,20-/m0/s1
InChIKeyOYPPJMLKAYYWHH-GQBFEIPFSA-N
XLogP2.55
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.55
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'}

Analyze (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 with MolForge

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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
(Z)-7-[(1R,3S,4R,5R)-3-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 50935421
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 57042448
(4Z,7R,8E)-9-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840356
(4Z,7S,8E)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840361
(Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
CID 6438342
(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
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
(4Z,7Z,10S,11E)-10-hydroxy-12-[(2R,3S,5S)-3-hydroxy-5-[(Z,1R)-1-hydroxyhex-3-enyl]oxolan-2-yl]dodeca-4,7,11-trienoic acid
CID 131840962
(4Z,7Z,10R)-10-hydroxy-10-[(2R,4S,5R)-4-hydroxy-5-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]oxolan-2-yl]deca-4,7-dienoic acid
CID 131840912
(4Z,7Z,10R)-10-hydroxy-10-[(2R,4S,5R)-4-hydroxy-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxolan-2-yl]deca-4,7-dienoic acid
CID 131840916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C/C[C@H](O)/C=C/[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (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?
The InChIKey is OYPPJMLKAYYWHH-GQBFEIPFSA-N. The full InChI is InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+/t15-,16-,17-,18+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.47 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125183346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).