4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one

C20H24O5 — CID 163041276

IUPAC4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one
SMILESCC(C)=CC[C@@H](O)/C(=C/COc1cc(=O)oc2cccc(C)c12)CO
InChIInChI=1S/C20H24O5/c1-13(2)7-8-16(22)15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-7,9,11,16,21-22H,8,10,12H2,1-3H3/b15-9+/t16-/m1/s1
InChIKeyHGOYESLTHATKEV-HTRKUNOGSA-N
MW344.41 g/mol
LogP3.12
Rot. Bonds7

About 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one

4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one (PubChem CID 163041276) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one
PubChem CID163041276
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one
SMILESCC(C)=CC[C@@H](O)/C(=C/COc1cc(=O)oc2cccc(C)c12)CO
InChIInChI=1S/C20H24O5/c1-13(2)7-8-16(22)15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-7,9,11,16,21-22H,8,10,12H2,1-3H3/b15-9+/t16-/m1/s1
InChIKeyHGOYESLTHATKEV-HTRKUNOGSA-N
XLogP3.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one?
The IUPAC name of 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one (CID 163041276) is 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one.
What is the SMILES notation for 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one?
The canonical SMILES for 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one is CC(C)=CC[C@@H](O)/C(=C/COc1cc(=O)oc2cccc(C)c12)CO.
What is the InChIKey of 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one?
The InChIKey is HGOYESLTHATKEV-HTRKUNOGSA-N. The full InChI is InChI=1S/C20H24O5/c1-13(2)7-8-16(22)15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-7,9,11,16,21-22H,8,10,12H2,1-3H3/b15-9+/t16-/m1/s1.
What are the key properties of 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one?
4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one has a molecular weight of 344.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4R)-4-hydroxy-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]-5-methylchromen-2-one is sourced from PubChem (CID 163041276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).