3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid

C24H26O7 — CID 171114919

IUPAC3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid
SMILESC=C/C(=C(/CC)c1ccccc1)c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C24H26O7/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(13-11-15)30-24-21(27)19(25)20(26)22(31-24)23(28)29/h4-13,19-22,24-27H,2-3H2,1H3,(H,28,29)/b18-17+
InChIKeyYDQKJWPPUSGZOX-ISLYRVAYSA-N
MW426.47 g/mol
LogP2.46
Rot. Bonds7

About 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid (PubChem CID 171114919) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid
PubChem CID171114919
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid
SMILESC=C/C(=C(/CC)c1ccccc1)c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C24H26O7/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(13-11-15)30-24-21(27)19(25)20(26)22(31-24)23(28)29/h4-13,19-22,24-27H,2-3H2,1H3,(H,28,29)/b18-17+
InChIKeyYDQKJWPPUSGZOX-ISLYRVAYSA-N
XLogP2.46
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid (CID 171114919) is 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid is C=C/C(=C(/CC)c1ccccc1)c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is YDQKJWPPUSGZOX-ISLYRVAYSA-N. The full InChI is InChI=1S/C24H26O7/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(13-11-15)30-24-21(27)19(25)20(26)22(31-24)23(28)29/h4-13,19-22,24-27H,2-3H2,1H3,(H,28,29)/b18-17+.
What are the key properties of 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[4-[(3E)-4-phenylhexa-1,3-dien-3-yl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171114919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).