3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one

C22H28O6 — CID 90830522

IUPAC3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
SMILESCC(C)=CCCC(C)=CCOc1c(O)c2cccc(OCCCO)c2oc1=O
InChIInChI=1S/C22H28O6/c1-15(2)7-4-8-16(3)11-14-27-21-19(24)17-9-5-10-18(26-13-6-12-23)20(17)28-22(21)25/h5,7,9-11,23-24H,4,6,8,12-14H2,1-3H3
InChIKeyJBFFWAHHXVRJPK-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.33
Rot. Bonds10

About 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one

3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one (PubChem CID 90830522) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one.

Molecular Properties

Compound Name3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
PubChem CID90830522
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
SMILESCC(C)=CCCC(C)=CCOc1c(O)c2cccc(OCCCO)c2oc1=O
InChIInChI=1S/C22H28O6/c1-15(2)7-4-8-16(3)11-14-27-21-19(24)17-9-5-10-18(26-13-6-12-23)20(17)28-22(21)25/h5,7,9-11,23-24H,4,6,8,12-14H2,1-3H3
InChIKeyJBFFWAHHXVRJPK-UHFFFAOYSA-N
XLogP4.33
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 174466472
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one
CID 54690547
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
CID 91458466
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
CID 19929973
8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
CID 54261922
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54732108
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
CID 19929290
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929558
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
CID 54236777

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one?
The IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one (CID 90830522) is 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one.
What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one?
The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one is CC(C)=CCCC(C)=CCOc1c(O)c2cccc(OCCCO)c2oc1=O.
What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one?
The InChIKey is JBFFWAHHXVRJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-15(2)7-4-8-16(3)11-14-27-21-19(24)17-9-5-10-18(26-13-6-12-23)20(17)28-22(21)25/h5,7,9-11,23-24H,4,6,8,12-14H2,1-3H3.
What are the key properties of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one?
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one has a molecular weight of 388.46 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one is sourced from PubChem (CID 90830522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).