7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one

C20H24O5 — CID 162883491

IUPAC7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
SMILESCOc1c(OC/C=C(\C)C[C@@H](O)C=C(C)C)ccc2ccc(=O)oc12
InChIInChI=1S/C20H24O5/c1-13(2)11-16(21)12-14(3)9-10-24-17-7-5-15-6-8-18(22)25-19(15)20(17)23-4/h5-9,11,16,21H,10,12H2,1-4H3/b14-9+/t16-/m0/s1
InChIKeyGFBKICMDIVRKJO-IDJPSDCMSA-N
MW344.41 g/mol
LogP3.84
Rot. Bonds7

About 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one

7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one (PubChem CID 162883491) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one.

Molecular Properties

Compound Name7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
PubChem CID162883491
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
SMILESCOc1c(OC/C=C(\C)C[C@@H](O)C=C(C)C)ccc2ccc(=O)oc12
InChIInChI=1S/C20H24O5/c1-13(2)11-16(21)12-14(3)9-10-24-17-7-5-15-6-8-18(22)25-19(15)20(17)23-4/h5-9,11,16,21H,10,12H2,1-4H3/b14-9+/t16-/m0/s1
InChIKeyGFBKICMDIVRKJO-IDJPSDCMSA-N
XLogP3.84
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
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 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one?
The IUPAC name of 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one (CID 162883491) is 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one.
What is the SMILES notation for 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one?
The canonical SMILES for 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one is COc1c(OC/C=C(\C)C[C@@H](O)C=C(C)C)ccc2ccc(=O)oc12.
What is the InChIKey of 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one?
The InChIKey is GFBKICMDIVRKJO-IDJPSDCMSA-N. The full InChI is InChI=1S/C20H24O5/c1-13(2)11-16(21)12-14(3)9-10-24-17-7-5-15-6-8-18(22)25-19(15)20(17)23-4/h5-9,11,16,21H,10,12H2,1-4H3/b14-9+/t16-/m0/s1.
What are the key properties of 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one?
7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one has a molecular weight of 344.41 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one is sourced from PubChem (CID 162883491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).