(E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid

C20H32O6 — CID 6438711

IUPAC(E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid
SMILESCC/C=C/CC(O)/C=C/C1OC(O)CC(O)C1C/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+
InChIKeyOYPPJMLKAYYWHH-OHVJZDGFSA-N
MW368.47 g/mol
LogP2.55
Rot. Bonds11

About (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid

(E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid (PubChem CID 6438711) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid
PubChem CID6438711
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid
SMILESCC/C=C/CC(O)/C=C/C1OC(O)CC(O)C1C/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+
InChIKeyOYPPJMLKAYYWHH-OHVJZDGFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid (CID 6438711) is (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid is CC/C=C/CC(O)/C=C/C1OC(O)CC(O)C1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid?
The InChIKey is OYPPJMLKAYYWHH-OHVJZDGFSA-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+.
What are the key properties of (E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid?
(E)-7-[4,6-dihydroxy-2-[(1E,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-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 6438711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).