3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol

C14H22O6 — CID 57052987

IUPAC3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol
SMILESC=CC(O)C(O)C(C=C)OC(O)(C=C)C(O)C(O)C=C
InChIInChI=1S/C14H22O6/c1-5-9(15)12(17)11(7-3)20-14(19,8-4)13(18)10(16)6-2/h5-13,15-19H,1-4H2
InChIKeyWJPQKODHPVTAHH-UHFFFAOYSA-N
MW286.32 g/mol
LogP-0.75
Rot. Bonds10

About 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol

3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol (PubChem CID 57052987) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol.

Molecular Properties

Compound Name3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol
PubChem CID57052987
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol
SMILESC=CC(O)C(O)C(C=C)OC(O)(C=C)C(O)C(O)C=C
InChIInChI=1S/C14H22O6/c1-5-9(15)12(17)11(7-3)20-14(19,8-4)13(18)10(16)6-2/h5-13,15-19H,1-4H2
InChIKeyWJPQKODHPVTAHH-UHFFFAOYSA-N
XLogP-0.75
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol?
The IUPAC name of 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol (CID 57052987) is 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol.
What is the SMILES notation for 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol?
The canonical SMILES for 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol is C=CC(O)C(O)C(C=C)OC(O)(C=C)C(O)C(O)C=C.
What is the InChIKey of 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol?
The InChIKey is WJPQKODHPVTAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-9(15)12(17)11(7-3)20-14(19,8-4)13(18)10(16)6-2/h5-13,15-19H,1-4H2.
What are the key properties of 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol?
3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol has a molecular weight of 286.32 g/mol, XLogP of -0.75, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxyhepta-1,6-dien-3-yloxy)hepta-1,6-diene-3,4,5-triol is sourced from PubChem (CID 57052987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).